(1S,5R)-6-[(6-chloro-2H-1,3-benzodioxol-5-yl)methyl]-3-(pyridin-3-ylmethyl)-3,6-diazabicyclo[3.2.2]nonane

• ChemBase编号: 471296
• 分子式: C21H24ClN3O2
• 平均质量: 385.88716
• 单一同位素质量: 385.1557047
• SMILES: N1(Cc2c(cc3c(c2)OCO3)Cl)[C@H]2CN(C[C@@H](C1)CC2)Cc1cnccc1
• Canonical SMILES: Clc1cc2OCOc2cc1CN1C[C@H]2CC[C@@H]1CN(C2)Cc1cccnc1
• InChI: InChI=1S/C21H24ClN3O2/c22-19-7-21-20(26-14-27-21)6-17(19)12-25-11-16-3-4-18(25)13-24(10-16)9-15-2-1-5-23-8-15/h1-2,5-8,16,18H,3-4,9-14H2/t16-,18+/m0/s1
• InChIKey: RFUPZXIASBIMFF-FUHWJXTLSA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-6-[(6-chloro-2H-1,3-benzodioxol-5-yl)methyl]-3-(pyridin-3-ylmethyl)-3,6-diazabicyclo[3.2.2]nonane
• IUPAC传统名: (1S,5R)-6-[(6-chloro-2H-1,3-benzodioxol-5-yl)methyl]-3-(pyridin-3-ylmethyl)-3,6-diazabicyclo[3.2.2]nonane
• 别名: (1S*,5R*)-6-[(6-chloro-1,3-benzodioxol-5-yl)methyl]-3-(pyridin-3-ylmethyl)-3,6-diazabicyclo[3.2.2]nonane

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.13507688
• LogD (pH = 7.4): 2.1250696
• Log P: 3.065927
• 摩尔折射率: 105.4996 cm^3
• 极化性: 41.516323 Å^3
• 极化表面积: 37.83 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 2.67
• LOG S: -1.99
• 极化表面积: 37.83 Å^2
• 可自由旋转的化学键: 4