(2S)-N-(2-chloro-4-fluoro-5-methylphenyl)-2-(hydroxymethyl)pyrrolidine-1-carboxamide

• ChemBase编号: 597996
• 分子式: C13H16ClFN2O2
• 平均质量: 286.7297432
• 单一同位素质量: 286.08843366
• SMILES: C(=O)(N1[C@H](CO)CCC1)Nc1c(cc(c(c1)C)F)Cl
• Canonical SMILES: OC[C@@H]1CCCN1C(=O)Nc1cc(C)c(cc1Cl)F
• InChI: InChI=1S/C13H16ClFN2O2/c1-8-5-12(10(14)6-11(8)15)16-13(19)17-4-2-3-9(17)7-18/h5-6,9,18H,2-4,7H2,1H3,(H,16,19)/t9-/m0/s1
• InChIKey: IFNQNNDYXGDFEO-VIFPVBQESA-N

名称和登记号

名称

• IUPAC标准名: (2S)-N-(2-chloro-4-fluoro-5-methylphenyl)-2-(hydroxymethyl)pyrrolidine-1-carboxamide
• IUPAC传统名: (2S)-N-(2-chloro-4-fluoro-5-methylphenyl)-2-(hydroxymethyl)pyrrolidine-1-carboxamide
• 别名: (2S)-N-(2-chloro-4-fluoro-5-methylphenyl)-2-(hydroxymethyl)pyrrolidine-1-carboxamide

理论计算性质

JChem

• Acid pKa: 12.193792
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 2.3603933
• LogD (pH = 7.4): 2.3603866
• Log P: 2.3603933
• 摩尔折射率: 72.957 cm^3
• 极化性: 27.02689 Å^3
• 极化表面积: 52.57 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: 2
• Log P: 0.99
• LOG S: -2.14
• 极化表面积: 52.57 Å^2
• 可自由旋转的化学键: 2