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

• ChemBase编号: 777423
• 分子式: C22H29N3O2
• 平均质量: 367.48456
• 单一同位素质量: 367.22597718
• SMILES: N1(Cc2c(OC)cccc2OC)[C@H]2CN(C[C@@H](C1)CC2)Cc1ncccc1
• Canonical SMILES: COc1cccc(c1CN1C[C@H]2CC[C@@H]1CN(C2)Cc1ccccn1)OC
• InChI: InChI=1S/C22H29N3O2/c1-26-21-7-5-8-22(27-2)20(21)16-25-13-17-9-10-19(25)15-24(12-17)14-18-6-3-4-11-23-18/h3-8,11,17,19H,9-10,12-16H2,1-2H3/t17-,19+/m0/s1
• InChIKey: BAKWPEYJRCOFGM-PKOBYXMFSA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-6-[(2,6-dimethoxyphenyl)methyl]-3-(pyridin-2-ylmethyl)-3,6-diazabicyclo[3.2.2]nonane
• IUPAC传统名: (1S,5R)-6-[(2,6-dimethoxyphenyl)methyl]-3-(pyridin-2-ylmethyl)-3,6-diazabicyclo[3.2.2]nonane
• 别名: (1S*,5R*)-6-(2,6-dimethoxybenzyl)-3-(2-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): -0.33375278
• LogD (pH = 7.4): 1.683318
• Log P: 2.6047783
• 摩尔折射率: 107.3321 cm^3
• 极化性: 42.232635 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