(2S,4S)-N-ethyl-1-(3-methylbut-2-en-1-yl)-4-[3-(4-methylphenyl)propanamido]pyrrolidine-2-carboxamide

• ChemBase编号: 688500
• 分子式: C22H33N3O2
• 平均质量: 371.51632
• 单一同位素质量: 371.25727731
• SMILES: N1([C@H](C(=O)NCC)C[C@@H](C1)NC(=O)CCc1ccc(cc1)C)CC=C(C)C
• Canonical SMILES: CCNC(=O)[C@@H]1C[C@@H](CN1CC=C(C)C)NC(=O)CCc1ccc(cc1)C
• InChI: InChI=1S/C22H33N3O2/c1-5-23-22(27)20-14-19(15-25(20)13-12-16(2)3)24-21(26)11-10-18-8-6-17(4)7-9-18/h6-9,12,19-20H,5,10-11,13-15H2,1-4H3,(H,23,27)(H,24,26)/t19-,20-/m0/s1
• InChIKey: SJDKYNPECRFSMI-PMACEKPBSA-N

名称和登记号

名称

• IUPAC标准名: (2S,4S)-N-ethyl-1-(3-methylbut-2-en-1-yl)-4-[3-(4-methylphenyl)propanamido]pyrrolidine-2-carboxamide
• IUPAC传统名: (2S,4S)-N-ethyl-1-(3-methylbut-2-en-1-yl)-4-[3-(4-methylphenyl)propanamido]pyrrolidine-2-carboxamide
• 别名: (4S)-N-ethyl-1-(3-methylbut-2-en-1-yl)-4-{[3-(4-methylphenyl)propanoyl]amino}-L-prolinamide

理论计算性质

JChem

• Acid pKa: 15.506938
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.3868848
• LogD (pH = 7.4): 2.6637075
• Log P: 2.777291
• 摩尔折射率: 110.728 cm^3
• 极化性: 42.69329 Å^3
• 极化表面积: 61.44 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: 3
• 质子供体: 2
• Log P: 2.76
• LOG S: -4.27
• 极化表面积: 61.44 Å^2
• 可自由旋转的化学键: 8