(2S,4S,5R)-2-ethyl-4-[(furan-3-ylmethyl)carbamoyl]-5-(4-methoxyphenyl)-1-methylpyrrolidine-2-carboxylic acid

• ChemBase编号: 575001
• 分子式: C21H26N2O5
• 平均质量: 386.44154
• 单一同位素质量: 386.18417194
• SMILES: N1([C@@](C[C@@H]([C@@H]1c1ccc(cc1)OC)C(=O)NCc1cocc1)(C(=O)O)CC)C
• Canonical SMILES: CC[C@]1(C[C@@H]([C@@H](N1C)c1ccc(cc1)OC)C(=O)NCc1cocc1)C(=O)O
• InChI: InChI=1S/C21H26N2O5/c1-4-21(20(25)26)11-17(19(24)22-12-14-9-10-28-13-14)18(23(21)2)15-5-7-16(27-3)8-6-15/h5-10,13,17-18H,4,11-12H2,1-3H3,(H,22,24)(H,25,26)/t17-,18-,21-/m0/s1
• InChIKey: CFQXCVJSMMZEOY-WFXMLNOXSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 1.6020603
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.20272213
• LogD (pH = 7.4): -0.20349202
• Log P: -0.20271343
• 摩尔折射率: 103.2731 cm^3
• 极化性: 40.260483 Å^3
• 极化表面积: 92.01 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: 2
• Log P: 2.16
• LOG S: -5.93
• 极化表面积: 92.01 Å^2
• 可自由旋转的化学键: 7