(2S,4S,5R)-5-(2,3-difluorophenyl)-4-[(2-hydroxyethyl)carbamoyl]-1-methylpyrrolidine-2-carboxylic acid

• ChemBase编号: 761807
• 分子式: C15H18F2N2O4
• 平均质量: 328.3112264
• 单一同位素质量: 328.12346351
• SMILES: N1([C@H]([C@H](C[C@H]1C(=O)O)C(=O)NCCO)c1c(c(F)ccc1)F)C
• Canonical SMILES: CN1[C@H]([C@H](C[C@H]1C(=O)O)C(=O)NCCO)c1cccc(c1F)F
• InChI: InChI=1S/C15H18F2N2O4/c1-19-11(15(22)23)7-9(14(21)18-5-6-20)13(19)8-3-2-4-10(16)12(8)17/h2-4,9,11,13,20H,5-7H2,1H3,(H,18,21)(H,22,23)/t9-,11-,13-/m0/s1
• InChIKey: SVWUEYYFXWRXKH-GAFUQQFSSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 1.2633518
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -2.2627108
• LogD (pH = 7.4): -2.303602
• Log P: -2.262375
• 摩尔折射率: 77.1717 cm^3
• 极化性: 29.6009 Å^3
• 极化表面积: 89.87 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 3
• Log P: -0.34
• LOG S: -4.68
• 极化表面积: 89.87 Å^2
• 可自由旋转的化学键: 5