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

• ChemBase编号: 598508
• 分子式: C16H17ClF3N3O2
• 平均质量: 375.7732896
• 单一同位素质量: 375.09613914
• SMILES: C(=O)(N1[C@H]2CC(=O)N(C[C@@H]1CC2)C)Nc1c(C(F)(F)F)cc(cc1)Cl
• Canonical SMILES: Clc1ccc(c(c1)C(F)(F)F)NC(=O)N1[C@H]2CC[C@@H]1CC(=O)N(C2)C
• InChI: InChI=1S/C16H17ClF3N3O2/c1-22-8-11-4-3-10(7-14(22)24)23(11)15(25)21-13-5-2-9(17)6-12(13)16(18,19)20/h2,5-6,10-11H,3-4,7-8H2,1H3,(H,21,25)/t10-,11+/m1/s1
• InChIKey: JAJCXKBLONPHQC-MNOVXSKESA-N

名称和登记号

名称

• IUPAC标准名: (1S,6R)-N-[4-chloro-2-(trifluoromethyl)phenyl]-3-methyl-4-oxo-3,9-diazabicyclo[4.2.1]nonane-9-carboxamide
• IUPAC传统名: (1S,6R)-N-[4-chloro-2-(trifluoromethyl)phenyl]-3-methyl-4-oxo-3,9-diazabicyclo[4.2.1]nonane-9-carboxamide
• 别名: (1S*,6R*)-N-[4-chloro-2-(trifluoromethyl)phenyl]-3-methyl-4-oxo-3,9-diazabicyclo[4.2.1]nonane-9-carboxamide

理论计算性质

JChem

• Acid pKa: 12.096048
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.515868
• LogD (pH = 7.4): 2.5158598
• Log P: 2.5158682
• 摩尔折射率: 87.4816 cm^3
• 极化性: 32.163845 Å^3
• 极化表面积: 52.65 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 2.91
• LOG S: -4.42
• 极化表面积: 52.65 Å^2
• 可自由旋转的化学键: 2