(2S,4S)-4-acetamido-N-ethyl-1-{[4-(3-hydroxy-3-methylbutyl)phenyl]methyl}pyrrolidine-2-carboxamide

• ChemBase编号: 624015
• 分子式: C21H33N3O3
• 平均质量: 375.50502
• 单一同位素质量: 375.25219193
• SMILES: N1([C@H](C(=O)NCC)C[C@@H](C1)NC(=O)C)Cc1ccc(CCC(O)(C)C)cc1
• Canonical SMILES: CCNC(=O)[C@@H]1C[C@@H](CN1Cc1ccc(cc1)CCC(O)(C)C)NC(=O)C
• InChI: InChI=1S/C21H33N3O3/c1-5-22-20(26)19-12-18(23-15(2)25)14-24(19)13-17-8-6-16(7-9-17)10-11-21(3,4)27/h6-9,18-19,27H,5,10-14H2,1-4H3,(H,22,26)(H,23,25)/t18-,19-/m0/s1
• InChIKey: SORUNZFFDFLWLW-OALUTQOASA-N

名称和登记号

名称

• IUPAC标准名: (2S,4S)-4-acetamido-N-ethyl-1-{[4-(3-hydroxy-3-methylbutyl)phenyl]methyl}pyrrolidine-2-carboxamide
• IUPAC传统名: (2S,4S)-4-acetamido-N-ethyl-1-{[4-(3-hydroxy-3-methylbutyl)phenyl]methyl}pyrrolidine-2-carboxamide
• 别名: (4S)-4-(acetylamino)-N-ethyl-1-[4-(3-hydroxy-3-methylbutyl)benzyl]-L-prolinamide

理论计算性质

JChem

• Acid pKa: 15.078221
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): -0.4968775
• LogD (pH = 7.4): 0.86606455
• Log P: 1.0112201
• 摩尔折射率: 107.0872 cm^3
• 极化性: 41.705246 Å^3
• 极化表面积: 81.67 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: 4
• 质子供体: 3
• Log P: 0.22
• LOG S: -3.44
• 极化表面积: 81.67 Å^2
• 可自由旋转的化学键: 8