(1S,2S,9S)-N-(4-chloro-3-methylphenyl)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]tridecane-11-carboxamide

• ChemBase编号: 516632
• 分子式: C19H24ClN3O2
• 平均质量: 361.86576
• 单一同位素质量: 361.1557047
• SMILES: N12[C@H]([C@@H]3CN(C(=O)Nc4cc(c(cc4)Cl)C)C[C@H](C2)C3)CCCC1=O
• Canonical SMILES: O=C(N1C[C@H]2C[C@@H](C1)[C@H]1N(C2)C(=O)CCC1)Nc1ccc(c(c1)C)Cl
• InChI: InChI=1S/C19H24ClN3O2/c1-12-7-15(5-6-16(12)20)21-19(25)22-9-13-8-14(11-22)17-3-2-4-18(24)23(17)10-13/h5-7,13-14,17H,2-4,8-11H2,1H3,(H,21,25)/t13?,14?,17-/m0/s1
• InChIKey: VQXSWGCDTAEWPC-KVULBXGLSA-N

名称和登记号

名称

• IUPAC标准名: (1S,2S,9S)-N-(4-chloro-3-methylphenyl)-6-oxo-7,11-diazatricyclo[7.3.1.0^2,^7]tridecane-11-carboxamide
• IUPAC传统名: (1S,2S,9S)-N-(4-chloro-3-methylphenyl)-6-oxo-7,11-diazatricyclo[7.3.1.0^2,^7]tridecane-11-carboxamide
• 别名: (1S,2S,9S)-N-(4-chloro-3-methylphenyl)-6-oxo-7,11-diazatricyclo[7.3.1.0~2,7~]tridecane-11-carboxamide

理论计算性质

JChem

• LogD (pH = 7.4): 2.417853
• Log P: 2.4178536
• 摩尔折射率: 98.8853 cm^3
• 极化性: 37.43607 Å^3
• 极化表面积: 52.65 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true
• Acid pKa: 13.393894
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.417853

Provided by Chembridge

• Log P: 2.21
• LOG S: -3.73
• 极化表面积: 52.65 Å^2
• 可自由旋转的化学键: 1
• 质子受体: 2
• 质子供体: 1