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

• ChemBase编号: 524098
• 分子式: C22H34N2O4
• 平均质量: 390.51636
• 单一同位素质量: 390.25185758
• SMILES: N1([C@@](C[C@@H]([C@@H]1c1ccc(cc1)OC)C(=O)N(CCC(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(CCC(C)C)C)C(=O)O
• InChI: InChI=1S/C22H34N2O4/c1-7-22(21(26)27)14-18(20(25)23(4)13-12-15(2)3)19(24(22)5)16-8-10-17(28-6)11-9-16/h8-11,15,18-19H,7,12-14H2,1-6H3,(H,26,27)/t18-,19-,22-/m0/s1
• InChIKey: NAYJRVNATSBWQV-IPJJNNNSSA-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(3-methylbutyl)carbamoyl]pyrrolidine-2-carboxylic acid
• IUPAC传统名: (2S,4S,5R)-2-ethyl-5-(4-methoxyphenyl)-1-methyl-4-[methyl(3-methylbutyl)carbamoyl]pyrrolidine-2-carboxylic acid
• 别名: (2S*,4S*,5R*)-2-ethyl-5-(4-methoxyphenyl)-1-methyl-4-{[methyl(3-methylbutyl)amino]carbonyl}pyrrolidine-2-carboxylic acid

理论计算性质

JChem

• Acid pKa: 1.3509815
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.76699966
• LogD (pH = 7.4): 0.766337
• Log P: 0.7669982
• 摩尔折射率: 109.466 cm^3
• 极化性: 42.98509 Å^3
• 极化表面积: 70.08 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: 1
• Log P: 3.45
• LOG S: -7.06
• 极化表面积: 70.08 Å^2
• 可自由旋转的化学键: 8