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

• ChemBase编号: 735023
• 分子式: C20H29N3O5
• 平均质量: 391.46136
• 单一同位素质量: 391.21072104
• SMILES: N1([C@@](C[C@@H]([C@@H]1c1ccc(cc1)OC)C(=O)N(CC(=O)NC)C)(C(=O)O)CC)C
• Canonical SMILES: CNC(=O)CN(C(=O)[C@H]1C[C@@](N([C@H]1c1ccc(cc1)OC)C)(CC)C(=O)O)C
• InChI: InChI=1S/C20H29N3O5/c1-6-20(19(26)27)11-15(18(25)22(3)12-16(24)21-2)17(23(20)4)13-7-9-14(28-5)10-8-13/h7-10,15,17H,6,11-12H2,1-5H3,(H,21,24)(H,26,27)/t15-,17-,20-/m0/s1
• InChIKey: GHTUUZZYWHFOEX-KNBMTAEXSA-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[(methylcarbamoyl)methyl]carbamoyl}pyrrolidine-2-carboxylic acid
• IUPAC传统名: (2S,4S,5R)-2-ethyl-5-(4-methoxyphenyl)-1-methyl-4-[methyl(methylcarbamoyl)methylcarbamoyl]pyrrolidine-2-carboxylic acid
• 别名: (2S*,4S*,5R*)-2-ethyl-5-(4-methoxyphenyl)-1-methyl-4-({methyl[2-(methylamino)-2-oxoethyl]amino}carbonyl)pyrrolidine-2-carboxylic acid

理论计算性质

JChem

• Acid pKa: 1.2393043
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -1.9492366
• LogD (pH = 7.4): -1.9498589
• Log P: -1.9492408
• 摩尔折射率: 103.8473 cm^3
• 极化性: 40.555027 Å^3
• 极化表面积: 99.18 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: 0.38
• LOG S: -4.45
• 极化表面积: 99.18 Å^2
• 可自由旋转的化学键: 7