(2S,4S,5R)-2-ethyl-5-(4-fluorophenyl)-4-(4-hydroxypiperidine-1-carbonyl)-1-methylpyrrolidine-2-carboxylic acid

• ChemBase编号: 775962
• 分子式: C20H27FN2O4
• 平均质量: 378.4377832
• 单一同位素质量: 378.19548557
• SMILES: N1([C@@](C[C@H](C(=O)N2CCC(CC2)O)[C@@H]1c1ccc(cc1)F)(C(=O)O)CC)C
• Canonical SMILES: CC[C@]1(C[C@@H]([C@@H](N1C)c1ccc(cc1)F)C(=O)N1CCC(CC1)O)C(=O)O
• InChI: InChI=1S/C20H27FN2O4/c1-3-20(19(26)27)12-16(18(25)23-10-8-15(24)9-11-23)17(22(20)2)13-4-6-14(21)7-5-13/h4-7,15-17,24H,3,8-12H2,1-2H3,(H,26,27)/t16-,17-,20-/m0/s1
• InChIKey: YLELNIGPWBBXAM-ZWOKBUDYSA-N

名称和登记号

名称

• IUPAC标准名: (2S,4S,5R)-2-ethyl-5-(4-fluorophenyl)-4-(4-hydroxypiperidine-1-carbonyl)-1-methylpyrrolidine-2-carboxylic acid
• IUPAC传统名: (2S,4S,5R)-2-ethyl-5-(4-fluorophenyl)-4-(4-hydroxypiperidine-1-carbonyl)-1-methylpyrrolidine-2-carboxylic acid
• 别名: (2S*,4S*,5R*)-2-ethyl-5-(4-fluorophenyl)-4-[(4-hydroxypiperidin-1-yl)carbonyl]-1-methylpyrrolidine-2-carboxylic acid

理论计算性质

JChem

• Acid pKa: 1.584463
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.2250355
• LogD (pH = 7.4): -1.2267079
• Log P: -1.225053
• 摩尔折射率: 98.5213 cm^3
• 极化性: 38.23937 Å^3
• 极化表面积: 81.08 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: 2
• Log P: 1.6
• LOG S: -5.39
• 极化表面积: 81.08 Å^2
• 可自由旋转的化学键: 4