(1S,5R)-6-[(2,3-dimethoxyphenyl)methyl]-3-(pyridin-4-ylmethyl)-3,6-diazabicyclo[3.2.2]nonane

• ChemBase编号: 829605
• 分子式: C22H29N3O2
• 平均质量: 367.48456
• 单一同位素质量: 367.22597718
• SMILES: N1(Cc2c(c(OC)ccc2)OC)[C@H]2CN(C[C@@H](C1)CC2)Cc1ccncc1
• Canonical SMILES: COc1c(cccc1OC)CN1C[C@H]2CC[C@@H]1CN(C2)Cc1ccncc1
• InChI: InChI=1S/C22H29N3O2/c1-26-21-5-3-4-19(22(21)27-2)15-25-14-18-6-7-20(25)16-24(13-18)12-17-8-10-23-11-9-17/h3-5,8-11,18,20H,6-7,12-16H2,1-2H3/t18-,20+/m0/s1
• InChIKey: DDSRBNZPBNAHQI-AZUAARDMSA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-6-[(2,3-dimethoxyphenyl)methyl]-3-(pyridin-4-ylmethyl)-3,6-diazabicyclo[3.2.2]nonane
• IUPAC传统名: (1S,5R)-6-[(2,3-dimethoxyphenyl)methyl]-3-(pyridin-4-ylmethyl)-3,6-diazabicyclo[3.2.2]nonane
• 别名: (1S*,5R*)-6-(2,3-dimethoxybenzyl)-3-(4-pyridinylmethyl)-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): -0.9028042
• LogD (pH = 7.4): 1.291824
• Log P: 2.5233064
• 摩尔折射率: 107.8543 cm^3
• 极化性: 42.23284 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: 1.81
• LOG S: -1.12
• 极化表面积: 37.83 Å^2
• 可自由旋转的化学键: 6