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

• ChemBase编号: 651488
• 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)N(CC(C)C)C)(C(=O)O)CC)C
• Canonical SMILES: CC[C@]1(C[C@@H]([C@@H](N1C)c1ccc(cc1)OC)C(=O)N(CC(C)C)C)C(=O)O
• InChI: InChI=1S/C21H32N2O4/c1-7-21(20(25)26)12-17(19(24)22(4)13-14(2)3)18(23(21)5)15-8-10-16(27-6)11-9-15/h8-11,14,17-18H,7,12-13H2,1-6H3,(H,25,26)/t17-,18-,21-/m0/s1
• InChIKey: FFYXDNCYMYLSPQ-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-[methyl(2-methylpropyl)carbamoyl]pyrrolidine-2-carboxylic acid
• IUPAC传统名: (2S,4S,5R)-2-ethyl-5-(4-methoxyphenyl)-1-methyl-4-[methyl(2-methylpropyl)carbamoyl]pyrrolidine-2-carboxylic acid
• 别名: (2S*,4S*,5R*)-2-ethyl-4-{[isobutyl(methyl)amino]carbonyl}-5-(4-methoxyphenyl)-1-methylpyrrolidine-2-carboxylic acid

理论计算性质

JChem

• Acid pKa: 1.557779
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.40046108
• LogD (pH = 7.4): 0.39981383
• Log P: 0.40047032
• 摩尔折射率: 104.788 cm^3
• 极化性: 41.145634 Å^3
• 极化表面积: 70.08 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: 5
• 质子供体: 1
• Log P: 2.92
• LOG S: -6.51
• 极化表面积: 70.08 Å^2
• 可自由旋转的化学键: 7