(2S,4S,5R)-5-(2,3-difluorophenyl)-1-methyl-4-{[(1r,4r)-4-hydroxycyclohexyl]carbamoyl}pyrrolidine-2-carboxylic acid

• ChemBase编号: 348561
• 分子式: C19H24F2N2O4
• 平均质量: 382.4016664
• 单一同位素质量: 382.1704137
• SMILES: [C@H]1([C@@H](N([C@@H](C1)C(=O)O)C)c1c(c(F)ccc1)F)C(=O)N[C@@H]1CC[C@H](CC1)O
• Canonical SMILES: O[C@@H]1CC[C@H](CC1)NC(=O)[C@H]1C[C@H](N([C@H]1c1cccc(c1F)F)C)C(=O)O
• InChI: InChI=1S/C19H24F2N2O4/c1-23-15(19(26)27)9-13(17(23)12-3-2-4-14(20)16(12)21)18(25)22-10-5-7-11(24)8-6-10/h2-4,10-11,13,15,17,24H,5-9H2,1H3,(H,22,25)(H,26,27)/t10-,11-,13-,15-,17-/m0/s1
• InChIKey: BMKFODOQTYTWPQ-TXQGJJMLSA-N

名称和登记号

名称

• IUPAC标准名: (2S,4S,5R)-5-(2,3-difluorophenyl)-1-methyl-4-{[(1r,4r)-4-hydroxycyclohexyl]carbamoyl}pyrrolidine-2-carboxylic acid
• IUPAC传统名: (2S,4S,5R)-5-(2,3-difluorophenyl)-1-methyl-4-{[(1r,4r)-4-hydroxycyclohexyl]carbamoyl}pyrrolidine-2-carboxylic acid
• 别名: (2S*,4S*,5R*)-5-(2,3-difluorophenyl)-4-{[(trans-4-hydroxycyclohexyl)amino]carbonyl}-1-methylpyrrolidine-2-carboxylic acid

理论计算性质

JChem

• Acid pKa: 1.4618537
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -1.1545563
• LogD (pH = 7.4): -1.1993573
• Log P: -1.1542078
• 摩尔折射率: 93.5631 cm^3
• 极化性: 36.16712 Å^3
• 极化表面积: 89.87 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 3
• Log P: 0.59
• LOG S: -4.56
• 极化表面积: 89.87 Å^2
• 可自由旋转的化学键: 4