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CAS 1000931-10-1 3-BENZYL-9,9-DIMETHOXY-3-AZABICYCLO[3.3.1]NONANE molecular structure lightbox
CAS RN: 1000931-10-1

3-BENZYL-9,9-DIMETHOXY-3-AZABICYCLO[3.3.1]NONANE

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Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20250704 100mg / 250mg / 1g Out of stock 8-10 business days Inquiry
  • Product code: starshine_CAS1000931-10-1
  • Purity/Analytical Methods: >99.0%
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1000931-10-1 / 3-benzyl-9,9-dimethoxy-3-azabicyclo[3.3.1]nonane

3-benzyl-9,9-dimethoxy-3-azabicyclo[3.3.1]nonane | 1000931-10-1 | 3-Azabicyclo[3.3.1]nonane, 9,9-dimethoxy-3-(phenylmethyl)-

Standard CAS: 1000931-10-1 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1000931-10-1
Multi CAS
No
Molecular Formula
C17H25NO2
Molecular Weight
275.400000
Exact Mass
275.188529
SMILES
COC1(C2CCCC1CN(C2)CC3=CC=CC=C3)OC
InChI
InChI=1S/C17H25NO2/c1-19-17(20-2)15-9-6-10-16(17)13-18(12-15)11-14-7-4-3-5-8-14/h3-5,7-8,15-16H,6,9-13H2,1-2H3
InChIKey
UQUYBDDFLUHQSM-UHFFFAOYSA-N
Synonyms
3-benzyl-9,9-dimethoxy-3-azabicyclo[3.3.1]nonane 1000931-10-1 3-Azabicyclo[3.3.1]nonane, 9,9-dimethoxy-3-(phenylmethyl)- SCHEMBL20958269 MFCD13806400

Computed Properties

Structural Parameters

Heavy atom count
20
Aromatic heavy atom count
6
Fraction Csp3
0.65
Rotatable bonds
4
H-bond acceptors
3
Molar refractivity
79.3
TPSA
21.7

LogP / Solubility

WLOGP
2.91
MLOGP
2.57
XLogP3
2.8
Consensus LogP
2.76
Log S (ESOL)
-3.34
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.92
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-4.34
Class (SILICOS-IT)
Slightly soluble

ADME

GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.34

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
Yes
Synthetic Accessibility
4.5

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