(1S,6R)-N-[2-chloro-5-(propylcarbamoyl)phenyl]-4-oxo-3,9-diazabicyclo[4.2.1]nonane-9-carboxamide

• ChemBase编号: 852980
• 分子式: C18H23ClN4O3
• 平均质量: 378.85322
• 单一同位素质量: 378.1458683
• SMILES: C(=O)(N1[C@H]2CC(=O)NC[C@@H]1CC2)Nc1cc(C(=O)NCCC)ccc1Cl
• Canonical SMILES: CCCNC(=O)c1ccc(c(c1)NC(=O)N1[C@@H]2CNC(=O)C[C@H]1CC2)Cl
• InChI: InChI=1S/C18H23ClN4O3/c1-2-7-20-17(25)11-3-6-14(19)15(8-11)22-18(26)23-12-4-5-13(23)10-21-16(24)9-12/h3,6,8,12-13H,2,4-5,7,9-10H2,1H3,(H,20,25)(H,21,24)(H,22,26)/t12-,13+/m1/s1
• InChIKey: GLCDMKIFOGXVOL-OLZOCXBDSA-N

名称和登记号

名称

• IUPAC标准名: (1S,6R)-N-[2-chloro-5-(propylcarbamoyl)phenyl]-4-oxo-3,9-diazabicyclo[4.2.1]nonane-9-carboxamide
• IUPAC传统名: (1S,6R)-N-[2-chloro-5-(propylcarbamoyl)phenyl]-4-oxo-3,9-diazabicyclo[4.2.1]nonane-9-carboxamide
• 别名: (1S*,6R*)-N-{2-chloro-5-[(propylamino)carbonyl]phenyl}-4-oxo-3,9-diazabicyclo[4.2.1]nonane-9-carboxamide

理论计算性质

JChem

• Acid pKa: 11.849973
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): 1.3679899
• LogD (pH = 7.4): 1.3679757
• Log P: 1.3679904
• 摩尔折射率: 99.8589 cm^3
• 极化性: 37.47341 Å^3
• 极化表面积: 90.54 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: 3
• 质子供体: 3
• Log P: 0.3
• LOG S: -3.53
• 极化表面积: 90.54 Å^2
• 可自由旋转的化学键: 4