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CAS 1445951-36-9 Tert-Butyl 2-(((Benzyloxy)Carbonyl)Amino)-7-Azaspiro[3.5]Nonane-7-Carboxylate molecular structure lightbox
CAS RN: 1445951-36-9

Tert-Butyl 2-(((Benzyloxy)Carbonyl)Amino)-7-Azaspiro[3.5]Nonane-7-Carboxylate

  • Product code: SSC-055783
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Historical Factory Record

Historical Supply Reference

This product has historical factory records. Recorded pack sizes and purity can be used as a supply reference, while project-specific availability is confirmed by inquiry.

  • Pack sizes on record: 0.25g
  • Available purity: ≥95%
  • Inventory rows with stock: 0
  • Bulk packaging: confirmed by inquiry
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Reference Pack Sizes

Reference pack sizes are shown below. Final availability, packaging and delivery schedule are confirmed by inquiry.

Recorded sizes, purity and stock details for CAS 1445951-36-9
Pack Size Recorded Purity Available Qty Ship From Inquiry
0.25g ≥95% 0 Out of Stock Shenzhen Inquiry

1445951-36-9 / tert-butyl 2-(phenylmethoxycarbonylamino)-7-azaspiro[3.5]nonane-7-carboxylate

Standard CAS: 1445951-36-9 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1445951-36-9
Multi CAS
No
Molecular Formula
C21H30N2O4
Molecular Weight
374.500000
Exact Mass
374.220557
SMILES
CC(C)(C)OC(=O)N1CCC2(CC1)CC(C2)NC(=O)OCC3=CC=CC=C3
InChI
InChI=1S/C21H30N2O4/c1-20(2,3)27-19(25)23-11-9-21(10-12-23)13-17(14-21)22-18(24)26-15-16-7-5-4-6-8-16/h4-8,17H,9-15H2,1-3H3,(H,22,24)
InChIKey
LIDJQARDHLMCOU-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
27
Aromatic heavy atom count
6
Fraction Csp3
0.62
Rotatable bonds
3
H-bond acceptors
4
H-bond donors
1
Molar refractivity
102.26
TPSA
67.87

LogP / Solubility

WLOGP
4.09
MLOGP
3.62
XLogP3
3.5
Consensus LogP
3.74
Log S (ESOL)
-4.71
Class (ESOL)
Slightly soluble
Log S (Ali)
-5.59
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-5.85
Class (SILICOS-IT)
Slightly soluble

ADME

GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-2.1

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
3.5

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