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

• ChemBase编号: 547083
• 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)NCCNC(=O)C)(C(=O)O)CC)C
• Canonical SMILES: CC[C@]1(C[C@@H]([C@@H](N1C)c1ccc(cc1)OC)C(=O)NCCNC(=O)C)C(=O)O
• InChI: InChI=1S/C20H29N3O5/c1-5-20(19(26)27)12-16(18(25)22-11-10-21-13(2)24)17(23(20)3)14-6-8-15(28-4)9-7-14/h6-9,16-17H,5,10-12H2,1-4H3,(H,21,24)(H,22,25)(H,26,27)/t16-,17-,20-/m0/s1
• InChIKey: HQLKTVVVEVATDG-ZWOKBUDYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 1.3641691
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): -2.0457127
• LogD (pH = 7.4): -2.0464287
• Log P: -2.045715
• 摩尔折射率: 103.5407 cm^3
• 极化性: 40.555027 Å^3
• 极化表面积: 107.97 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: 6
• 质子供体: 3
• Log P: 0.25
• LOG S: -5.65
• 极化表面积: 107.97 Å^2
• 可自由旋转的化学键: 8