(2S,4S)-4-cyclopropaneamido-N-ethyl-1-{[5-(2-methylpropyl)thiophen-2-yl]methyl}pyrrolidine-2-carboxamide

• ChemBase编号: 861787
• 分子式: C20H31N3O2S
• 平均质量: 377.54404
• 单一同位素质量: 377.21369825
• SMILES: N1([C@H](C(=O)NCC)C[C@H](NC(=O)C2CC2)C1)Cc1sc(cc1)CC(C)C
• Canonical SMILES: CCNC(=O)[C@@H]1C[C@@H](CN1Cc1ccc(s1)CC(C)C)NC(=O)C1CC1
• InChI: InChI=1S/C20H31N3O2S/c1-4-21-20(25)18-10-15(22-19(24)14-5-6-14)11-23(18)12-17-8-7-16(26-17)9-13(2)3/h7-8,13-15,18H,4-6,9-12H2,1-3H3,(H,21,25)(H,22,24)/t15-,18-/m0/s1
• InChIKey: VBVUOTDHJANJBH-YJBOKZPZSA-N

名称和登记号

名称

• IUPAC标准名: (2S,4S)-4-cyclopropaneamido-N-ethyl-1-{[5-(2-methylpropyl)thiophen-2-yl]methyl}pyrrolidine-2-carboxamide
• IUPAC传统名: (2S,4S)-4-cyclopropaneamido-N-ethyl-1-{[5-(2-methylpropyl)thiophen-2-yl]methyl}pyrrolidine-2-carboxamide
• 别名: (4S)-4-[(cyclopropylcarbonyl)amino]-N-ethyl-1-[(5-isobutyl-2-thienyl)methyl]-L-prolinamide

理论计算性质

JChem

• Acid pKa: 15.100169
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.4196798
• LogD (pH = 7.4): 2.7359264
• Log P: 2.862883
• 摩尔折射率: 104.8773 cm^3
• 极化性: 40.85675 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: 1.78
• LOG S: -3.47
• 极化表面积: 61.44 Å^2
• 可自由旋转的化学键: 8