(2S,4S,5R)-2-ethyl-5-(4-methoxyphenyl)-1-methyl-4-[(3-methylbutyl)carbamoyl]pyrrolidine-2-carboxylic acid

• ChemBase编号: 554602
• 分子式: C21H32N2O4
• 平均质量: 376.48978
• 单一同位素质量: 376.23620751
• SMILES: N1([C@@](C[C@@H]([C@@H]1c1ccc(cc1)OC)C(=O)NCCC(C)C)(C(=O)O)CC)C
• Canonical SMILES: CC[C@]1(C[C@@H]([C@@H](N1C)c1ccc(cc1)OC)C(=O)NCCC(C)C)C(=O)O
• InChI: InChI=1S/C21H32N2O4/c1-6-21(20(25)26)13-17(19(24)22-12-11-14(2)3)18(23(21)4)15-7-9-16(27-5)10-8-15/h7-10,14,17-18H,6,11-13H2,1-5H3,(H,22,24)(H,25,26)/t17-,18-,21-/m0/s1
• InChIKey: ZAMWJRMSPHZZEC-WFXMLNOXSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 1.2934165
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.5433206
• LogD (pH = 7.4): 0.54260075
• Log P: 0.5433155
• 摩尔折射率: 104.5693 cm^3
• 极化性: 41.145634 Å^3
• 极化表面积: 78.87 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 3.15
• LOG S: -6.71
• 极化表面积: 78.87 Å^2
• 可自由旋转的化学键: 8