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

• ChemBase编号: 708507
• 分子式: C22H32N2O4
• 平均质量: 388.50048
• 单一同位素质量: 388.23620751
• SMILES: N1([C@@](C[C@@H]([C@@H]1c1ccc(cc1)OC)C(=O)NC1(CC1)C(C)C)(C(=O)O)CC)C
• Canonical SMILES: CC[C@]1(C[C@@H]([C@@H](N1C)c1ccc(cc1)OC)C(=O)NC1(CC1)C(C)C)C(=O)O
• InChI: InChI=1S/C22H32N2O4/c1-6-22(20(26)27)13-17(19(25)23-21(11-12-21)14(2)3)18(24(22)4)15-7-9-16(28-5)10-8-15/h7-10,14,17-18H,6,11-13H2,1-5H3,(H,23,25)(H,26,27)/t17-,18-,22-/m0/s1
• InChIKey: FHIOJTJDFUMFKS-SPEDKVCISA-N

名称和登记号

名称

• IUPAC标准名: (2S,4S,5R)-2-ethyl-5-(4-methoxyphenyl)-1-methyl-4-{[1-(propan-2-yl)cyclopropyl]carbamoyl}pyrrolidine-2-carboxylic acid
• IUPAC传统名: (2S,4S,5R)-2-ethyl-4-[(1-isopropylcyclopropyl)carbamoyl]-5-(4-methoxyphenyl)-1-methylpyrrolidine-2-carboxylic acid
• 别名: (2S*,4S*,5R*)-2-ethyl-4-{[(1-isopropylcyclopropyl)amino]carbonyl}-5-(4-methoxyphenyl)-1-methylpyrrolidine-2-carboxylic acid

理论计算性质

Provided by Chembridge

• 极化表面积: 78.87 Å^2
• 可自由旋转的化学键: 7
• 质子受体: 5
• 质子供体: 2
• Log P: 2.99
• LOG S: -6.66

JChem

• 可自由旋转的化学键: 7
• 里宾斯基五规则: true
• Acid pKa: 1.5189872
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.5662075
• LogD (pH = 7.4): 0.5652061
• Log P: 0.56620467
• 摩尔折射率: 106.9921 cm^3
• 极化性: 42.260082 Å^3
• 极化表面积: 78.87 Å^2