(1S,5R)-N-(6-chloropyridin-3-yl)-10-oxo-3,9-diazabicyclo[3.3.2]decane-3-carboxamide

• ChemBase编号: 593163
• 分子式: C14H17ClN4O2
• 平均质量: 308.76338
• 单一同位素质量: 308.10400348
• SMILES: N1(C(=O)Nc2cnc(Cl)cc2)C[C@@H]2C(=O)N[C@H](C1)CCC2
• Canonical SMILES: Clc1ccc(cn1)NC(=O)N1C[C@@H]2CCC[C@H](C1)C(=O)N2
• InChI: InChI=1S/C14H17ClN4O2/c15-12-5-4-10(6-16-12)18-14(21)19-7-9-2-1-3-11(8-19)17-13(9)20/h4-6,9,11H,1-3,7-8H2,(H,17,20)(H,18,21)/t9-,11+/m1/s1
• InChIKey: LIKKZTHGHPJISI-KOLCDFICSA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-N-(6-chloropyridin-3-yl)-10-oxo-3,9-diazabicyclo[3.3.2]decane-3-carboxamide
• IUPAC传统名: (1S,5R)-N-(6-chloropyridin-3-yl)-10-oxo-3,9-diazabicyclo[3.3.2]decane-3-carboxamide
• 别名: (1S*,5R*)-N-(6-chloropyridin-3-yl)-10-oxo-3,9-diazabicyclo[3.3.2]decane-3-carboxamide

理论计算性质

JChem

• Acid pKa: 12.066875
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.9098721
• LogD (pH = 7.4): 0.9098657
• Log P: 0.90987456
• 摩尔折射率: 80.3493 cm^3
• 极化性: 30.101137 Å^3
• 极化表面积: 74.33 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 0.15
• LOG S: -2.89
• 极化表面积: 74.33 Å^2
• 可自由旋转的化学键: 1