[email protected]
CAS 1864002-93-6 (2S,4S)-1-Boc-4-(4-benzyl-1-piperazinyl)-2-(3,3-difluoropyrrolidine-1-carbonyl)pyrrolidine molecular structure lightbox
CAS RN: 1864002-93-6

(2S,4S)-1-Boc-4-(4-benzyl-1-piperazinyl)-2-(3,3-difluoropyrrolidine-1-carbonyl)pyrrolidine

  • Product code: SSC-086459
GET A QUOTE
Verified Factory Data

Supply Overview & Packaging Options

Packaging options, recorded purity, stock quantity and ship-from location below are generated from the current factory data table for this CAS.

  • Pack sizes on record: 1g, 5g, 0.1g, 0.25g
  • Available purity: ≥95%
  • Inventory rows with stock: 3
  • Bulk packaging: confirmed by inquiry
Request Bulk Quote

Available Pack Sizes & Stock

Specific stock quantities are shown below. Price is not displayed online and is confirmed by inquiry.

Recorded sizes, purity and stock details for CAS 1864002-93-6
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥95% 5 In Stock Hong Kong Inquiry
5g ≥95% 5 In Stock Shenzhen Inquiry
0.1g ≥95% 1 In Stock Hong Kong Inquiry
0.25g ≥95% 0 Out of Stock Beijing Inquiry

1864002-93-6 / tert-butyl (2S,4S)-4-(4-benzylpiperazin-1-yl)-2-(3,3-difluoropyrrolidine-1-carbonyl)pyrrolidine-1-carboxylate

Standard CAS: 1864002-93-6 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1864002-93-6
Multi CAS
No
Molecular Formula
C25H36F2N4O3
Molecular Weight
478.600000
Exact Mass
478.275547
SMILES
CC(C)(C)OC(=O)N1C[C@H](C[C@H]1C(=O)N2CCC(C2)(F)F)N3CCN(CC3)CC4=CC=CC=C4
InChI
InChI=1S/C25H36F2N4O3/c1-24(2,3)34-23(33)31-17-20(15-21(31)22(32)30-10-9-25(26,27)18-30)29-13-11-28(12-14-29)16-19-7-5-4-6-8-19/h4-8,20-21H,9-18H2,1-3H3/t20-,21-/m0/s1
InChIKey
LZBQUDFQMJPEOH-SFTDATJTSA-N

Computed Properties

Structural Parameters

Heavy atom count
34
Aromatic heavy atom count
6
Fraction Csp3
0.68
Rotatable bonds
4
H-bond acceptors
5
Molar refractivity
124.57
TPSA
56.33

LogP / Solubility

WLOGP
3.05
MLOGP
2.72
XLogP3
3
Consensus LogP
2.92
Log S (ESOL)
-4.6
Class (ESOL)
Slightly soluble
Log S (Ali)
-5.69
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-5.78
Class (SILICOS-IT)
Slightly soluble

ADME

GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-3.47

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
4

Customers Also Viewed

Get In Touch

Contact Us