(1S,2S,9S)-N-(2-chloro-5-fluorophenyl)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]tridecane-11-carboxamide

• ChemBase编号: 779633
• 分子式: C18H21ClFN3O2
• 平均质量: 365.8296432
• 单一同位素质量: 365.13063283
• SMILES: N12[C@H]([C@@H]3CN(C(=O)Nc4cc(ccc4Cl)F)C[C@H](C2)C3)CCCC1=O
• Canonical SMILES: Fc1ccc(c(c1)NC(=O)N1C[C@H]2C[C@@H](C1)[C@H]1N(C2)C(=O)CCC1)Cl
• InChI: InChI=1S/C18H21ClFN3O2/c19-14-5-4-13(20)7-15(14)21-18(25)22-8-11-6-12(10-22)16-2-1-3-17(24)23(16)9-11/h4-5,7,11-12,16H,1-3,6,8-10H2,(H,21,25)/t11?,12?,16-/m0/s1
• InChIKey: CVVYYSXKKJJVQL-PPUFBPAQSA-N

名称和登记号

名称

• IUPAC标准名: (1S,2S,9S)-N-(2-chloro-5-fluorophenyl)-6-oxo-7,11-diazatricyclo[7.3.1.0^2,^7]tridecane-11-carboxamide
• IUPAC传统名: (1S,2S,9S)-N-(2-chloro-5-fluorophenyl)-6-oxo-7,11-diazatricyclo[7.3.1.0^2,^7]tridecane-11-carboxamide
• 别名: (1S,2S)-N-(2-chloro-5-fluorophenyl)-6-oxo-7,11-diazatricyclo[7.3.1.0~2,7~]tridecane-11-carboxamide

理论计算性质

JChem

• Acid pKa: 11.791291
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.0471334
• LogD (pH = 7.4): 2.0471172
• Log P: 2.047134
• 摩尔折射率: 94.0605 cm^3
• 极化性: 35.423412 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

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 1.69
• LOG S: -3.31
• 极化表面积: 52.65 Å^2
• 可自由旋转的化学键: 1