(1S,5R)-6-[(3,5-dimethoxyphenyl)methyl]-3-(pyridin-3-ylmethyl)-3,6-diazabicyclo[3.2.2]nonane

• ChemBase编号: 376548
• 分子式: C22H29N3O2
• 平均质量: 367.48456
• 单一同位素质量: 367.22597718
• SMILES: N1([C@H]2CN(C[C@@H](C1)CC2)Cc1cnccc1)Cc1cc(cc(c1)OC)OC
• Canonical SMILES: COc1cc(CN2C[C@H]3CC[C@@H]2CN(C3)Cc2cccnc2)cc(c1)OC
• InChI: InChI=1S/C22H29N3O2/c1-26-21-8-19(9-22(10-21)27-2)15-25-14-18-5-6-20(25)16-24(13-18)12-17-4-3-7-23-11-17/h3-4,7-11,18,20H,5-6,12-16H2,1-2H3/t18-,20+/m0/s1
• InChIKey: YUEARZWKKDFCMT-AZUAARDMSA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-6-[(3,5-dimethoxyphenyl)methyl]-3-(pyridin-3-ylmethyl)-3,6-diazabicyclo[3.2.2]nonane
• IUPAC传统名: (1S,5R)-6-[(3,5-dimethoxyphenyl)methyl]-3-(pyridin-3-ylmethyl)-3,6-diazabicyclo[3.2.2]nonane
• 别名: (1S*,5R*)-6-(3,5-dimethoxybenzyl)-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): -0.47543055
• LogD (pH = 7.4): 1.5495191
• Log P: 2.5233064
• 摩尔折射率: 107.8543 cm^3
• 极化性: 42.23135 Å^3
• 极化表面积: 37.83 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 1.79
• LOG S: -1.1
• 极化表面积: 37.83 Å^2
• 可自由旋转的化学键: 6