(2S,4S,5R)-4-[(1,3-dihydroxypropan-2-yl)carbamoyl]-2-ethyl-5-(4-fluorophenyl)-1-methylpyrrolidine-2-carboxylic acid

• ChemBase编号: 390374
• 分子式: C18H25FN2O5
• 平均质量: 368.3999032
• 单一同位素质量: 368.17475013
• SMILES: N1([C@@](C[C@@H]([C@@H]1c1ccc(cc1)F)C(=O)NC(CO)CO)(C(=O)O)CC)C
• Canonical SMILES: OCC(NC(=O)[C@H]1C[C@@](N([C@H]1c1ccc(cc1)F)C)(CC)C(=O)O)CO
• InChI: InChI=1S/C18H25FN2O5/c1-3-18(17(25)26)8-14(16(24)20-13(9-22)10-23)15(21(18)2)11-4-6-12(19)7-5-11/h4-7,13-15,22-23H,3,8-10H2,1-2H3,(H,20,24)(H,25,26)/t14-,15-,18-/m0/s1
• InChIKey: GYTNNNZPJMAUMA-MPGHIAIKSA-N

名称和登记号

名称

• IUPAC标准名: (2S,4S,5R)-4-[(1,3-dihydroxypropan-2-yl)carbamoyl]-2-ethyl-5-(4-fluorophenyl)-1-methylpyrrolidine-2-carboxylic acid
• IUPAC传统名: (2S,4S,5R)-4-[(1,3-dihydroxypropan-2-yl)carbamoyl]-2-ethyl-5-(4-fluorophenyl)-1-methylpyrrolidine-2-carboxylic acid
• 别名: (2S*,4S*,5R*)-2-ethyl-5-(4-fluorophenyl)-4-({[2-hydroxy-1-(hydroxymethyl)ethyl]amino}carbonyl)-1-methylpyrrolidine-2-carboxylic acid

理论计算性质

JChem

• Acid pKa: 1.5171487
• 质子受体: 6
• 质子供体: 4
• LogD (pH = 5.5): -2.0872176
• LogD (pH = 7.4): -2.0891051
• Log P: -2.087245
• 摩尔折射率: 92.1551 cm^3
• 极化性: 35.962547 Å^3
• 极化表面积: 110.1 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 4
• Log P: 0.63
• LOG S: -4.49
• 极化表面积: 110.1 Å^2
• 可自由旋转的化学键: 7