(1S,6R)-9-{[2-(methylamino)pyridin-3-yl]methyl}-3,9-diazabicyclo[4.2.1]nonan-4-one

• ChemBase编号: 748747
• 分子式: C14H20N4O
• 平均质量: 260.3348
• 单一同位素质量: 260.16371128
• SMILES: N1(Cc2c(nccc2)NC)[C@H]2CC(=O)NC[C@@H]1CC2
• Canonical SMILES: CNc1ncccc1CN1[C@@H]2CNC(=O)C[C@H]1CC2
• InChI: InChI=1S/C14H20N4O/c1-15-14-10(3-2-6-16-14)9-18-11-4-5-12(18)8-17-13(19)7-11/h2-3,6,11-12H,4-5,7-9H2,1H3,(H,15,16)(H,17,19)/t11-,12+/m1/s1
• InChIKey: FVKVWSZVYYLMII-NEPJUHHUSA-N

名称和登记号

名称

• IUPAC标准名: (1S,6R)-9-{[2-(methylamino)pyridin-3-yl]methyl}-3,9-diazabicyclo[4.2.1]nonan-4-one
• IUPAC传统名: (1S,6R)-9-{[2-(methylamino)pyridin-3-yl]methyl}-3,9-diazabicyclo[4.2.1]nonan-4-one
• 别名: (1S*,6R*)-9-{[2-(methylamino)pyridin-3-yl]methyl}-3,9-diazabicyclo[4.2.1]nonan-4-one

理论计算性质

JChem

• Acid pKa: 14.377269
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -2.681548
• LogD (pH = 7.4): -0.91335493
• Log P: 0.24974197
• 摩尔折射率: 75.3664 cm^3
• 极化性: 28.418266 Å^3
• 极化表面积: 57.26 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: 3
• 质子供体: 2
• Log P: 0.61
• LOG S: -1.62
• 极化表面积: 57.26 Å^2
• 可自由旋转的化学键: 3