(1S,6R)-9-{[2-(pyrrolidin-1-yl)pyrimidin-5-yl]methyl}-3,9-diazabicyclo[4.2.1]nonane

• ChemBase编号: 360778
• 分子式: C16H25N5
• 平均质量: 287.4032
• 单一同位素质量: 287.21099583
• SMILES: N1(Cc2cnc(nc2)N2CCCC2)[C@@H]2CC[C@H]1CNCC2
• Canonical SMILES: C1NC[C@H]2N([C@@H](C1)CC2)Cc1cnc(nc1)N1CCCC1
• InChI: InChI=1S/C16H25N5/c1-2-8-20(7-1)16-18-9-13(10-19-16)12-21-14-3-4-15(21)11-17-6-5-14/h9-10,14-15,17H,1-8,11-12H2/t14-,15+/m1/s1
• InChIKey: HWHRXIGLLXAWCO-CABCVRRESA-N

名称和登记号

名称

• IUPAC标准名: (1S,6R)-9-{[2-(pyrrolidin-1-yl)pyrimidin-5-yl]methyl}-3,9-diazabicyclo[4.2.1]nonane
• IUPAC传统名: (1S,6R)-9-{[2-(pyrrolidin-1-yl)pyrimidin-5-yl]methyl}-3,9-diazabicyclo[4.2.1]nonane
• 别名: (1S*,6R*)-9-[(2-pyrrolidin-1-ylpyrimidin-5-yl)methyl]-3,9-diazabicyclo[4.2.1]nonane

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -3.2462192
• LogD (pH = 7.4): -1.4645001
• Log P: 1.2331226
• 摩尔折射率: 85.6828 cm^3
• 极化性: 32.64019 Å^3
• 极化表面积: 44.29 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.27
• LOG S: -1.38
• 极化表面积: 44.29 Å^2
• 可自由旋转的化学键: 3