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CAS 1227610-19-6 7-((benzyloxy)carbonyl)-7-azaspiro[3.5]nonane-2-carboxylic acid molecular structure lightbox
CAS RN: 1227610-19-6

7-((benzyloxy)carbonyl)-7-azaspiro[3.5]nonane-2-carboxylic acid

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1 package records0 with current stock1 grade group
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20250626 1g / 5g Out of stock 15 business days Inquiry
  • Product code: starshine_CAS1227610-19-6
  • Purity/Analytical Methods: >99.0%
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1227610-19-6 / 7-phenylmethoxycarbonyl-7-azaspiro[3.5]nonane-2-carboxylic acid

Standard CAS: 1227610-19-6 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1227610-19-6
Multi CAS
No
Molecular Formula
C17H21NO4
Molecular Weight
303.350000
Exact Mass
303.147058
SMILES
C1CN(CCC12CC(C2)C(=O)O)C(=O)OCC3=CC=CC=C3
InChI
InChI=1S/C17H21NO4/c19-15(20)14-10-17(11-14)6-8-18(9-7-17)16(21)22-12-13-4-2-1-3-5-13/h1-5,14H,6-12H2,(H,19,20)
InChIKey
QKUIEIBFWFCGSE-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
22
Aromatic heavy atom count
6
Fraction Csp3
0.53
Rotatable bonds
3
H-bond acceptors
3
H-bond donors
1
Molar refractivity
80.23
TPSA
66.84

LogP / Solubility

WLOGP
2.9
MLOGP
2.56
XLogP3
2.2
Consensus LogP
2.55
Log S (ESOL)
-3.55
Class (ESOL)
Poorly soluble
Log S (Ali)
-4.14
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.4
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
No
Log Kp (skin permeation)
-2.51

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
Yes
Synthetic Accessibility
3.5

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