(1R,5S)-N-(2-chloro-4-fluoro-5-methylphenyl)-6-azabicyclo[3.2.1]octane-6-carboxamide

• ChemBase编号: 622936
• 分子式: C15H18ClFN2O
• 平均质量: 296.7676232
• 单一同位素质量: 296.10916911
• SMILES: C(=O)(N1[C@@H]2C[C@H](C1)CCC2)Nc1c(cc(c(c1)C)F)Cl
• Canonical SMILES: O=C(N1C[C@H]2C[C@@H]1CCC2)Nc1cc(C)c(cc1Cl)F
• InChI: InChI=1S/C15H18ClFN2O/c1-9-5-14(12(16)7-13(9)17)18-15(20)19-8-10-3-2-4-11(19)6-10/h5,7,10-11H,2-4,6,8H2,1H3,(H,18,20)/t10-,11+/m1/s1
• InChIKey: SCHMGYNHRFCEEE-MNOVXSKESA-N

名称和登记号

名称

• IUPAC标准名: (1R,5S)-N-(2-chloro-4-fluoro-5-methylphenyl)-6-azabicyclo[3.2.1]octane-6-carboxamide
• IUPAC传统名: (1R,5S)-N-(2-chloro-4-fluoro-5-methylphenyl)-6-azabicyclo[3.2.1]octane-6-carboxamide
• 别名: (1R*,5S*)-N-(2-chloro-4-fluoro-5-methylphenyl)-6-azabicyclo[3.2.1]octane-6-carboxamide

理论计算性质

JChem

• Acid pKa: 12.203333
• 质子受体: 1
• 质子供体: 1
• LogD (pH = 5.5): 3.8310726
• LogD (pH = 7.4): 3.8310661
• Log P: 3.8310726
• 摩尔折射率: 78.6067 cm^3
• 极化性: 29.296186 Å^3
• 极化表面积: 32.34 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: 1
• 质子供体: 1
• Log P: 3.01
• LOG S: -3.94
• 极化表面积: 32.34 Å^2
• 可自由旋转的化学键: 1