(1S,5R)-3-(pyridin-2-ylmethyl)-6-[1-(pyrrolidin-1-yl)cyclopentanecarbonyl]-3,6-diazabicyclo[3.2.2]nonane

• ChemBase编号: 777422
• 分子式: C23H34N4O
• 平均质量: 382.54226
• 单一同位素质量: 382.27326173
• SMILES: N1(C(=O)C2(N3CCCC3)CCCC2)[C@H]2CN(C[C@@H](C1)CC2)Cc1ncccc1
• Canonical SMILES: O=C(C1(CCCC1)N1CCCC1)N1C[C@H]2CC[C@@H]1CN(C2)Cc1ccccn1
• InChI: InChI=1S/C23H34N4O/c28-22(23(10-2-3-11-23)26-13-5-6-14-26)27-16-19-8-9-21(27)18-25(15-19)17-20-7-1-4-12-24-20/h1,4,7,12,19,21H,2-3,5-6,8-11,13-18H2/t19-,21+/m0/s1
• InChIKey: QYSYSTXNWBFTQG-PZJWPPBQSA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-3-(pyridin-2-ylmethyl)-6-[1-(pyrrolidin-1-yl)cyclopentanecarbonyl]-3,6-diazabicyclo[3.2.2]nonane
• IUPAC传统名: (1S,5R)-3-(pyridin-2-ylmethyl)-6-[1-(pyrrolidin-1-yl)cyclopentanecarbonyl]-3,6-diazabicyclo[3.2.2]nonane
• 别名: (1S*,5R*)-3-(2-pyridinylmethyl)-6-{[1-(1-pyrrolidinyl)cyclopentyl]carbonyl}-3,6-diazabicyclo[3.2.2]nonane

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -2.0955684
• LogD (pH = 7.4): 0.70169234
• Log P: 2.3026872
• 摩尔折射率: 111.4873 cm^3
• 极化性: 43.92655 Å^3
• 极化表面积: 39.68 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: 4
• 质子供体: 0
• Log P: 2.07
• LOG S: -2.46
• 极化表面积: 39.68 Å^2
• 可自由旋转的化学键: 4