(2S,4S,5R)-4-[(3,3-dimethylbutyl)carbamoyl]-2-ethyl-5-(4-methoxyphenyl)-1-methylpyrrolidine-2-carboxylic acid

• ChemBase编号: 819107
• 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)NCCC(C)(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)C(=O)O
• InChI: InChI=1S/C22H34N2O4/c1-7-22(20(26)27)14-17(19(25)23-13-12-21(2,3)4)18(24(22)5)15-8-10-16(28-6)11-9-15/h8-11,17-18H,7,12-14H2,1-6H3,(H,23,25)(H,26,27)/t17-,18-,22-/m0/s1
• InChIKey: QBDSXBIACKHKHX-SPEDKVCISA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 1.2201892
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.84334844
• LogD (pH = 7.4): 0.84262514
• Log P: 0.84334093
• 摩尔折射率: 109.0444 cm^3
• 极化性: 42.98509 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: 3.5
• LOG S: -7.11
• 极化表面积: 78.87 Å^2
• 可自由旋转的化学键: 8