(2S,4R)-1-(cyclopentylmethyl)-N,N-diethyl-4-(thiophene-2-amido)pyrrolidine-2-carboxamide

• ChemBase编号: 388423
• 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)N(CC)CC)C[C@@H](NC(=O)c2sccc2)C1)CC1CCCC1
• Canonical SMILES: CCN(C(=O)[C@@H]1C[C@H](CN1CC1CCCC1)NC(=O)c1cccs1)CC
• InChI: InChI=1S/C20H31N3O2S/c1-3-22(4-2)20(25)17-12-16(21-19(24)18-10-7-11-26-18)14-23(17)13-15-8-5-6-9-15/h7,10-11,15-17H,3-6,8-9,12-14H2,1-2H3,(H,21,24)/t16-,17+/m1/s1
• InChIKey: DPRPBKZCVWPPGF-SJORKVTESA-N

名称和登记号

名称

• IUPAC标准名: (2S,4R)-1-(cyclopentylmethyl)-N,N-diethyl-4-(thiophene-2-amido)pyrrolidine-2-carboxamide
• IUPAC传统名: (2S,4R)-1-(cyclopentylmethyl)-N,N-diethyl-4-(thiophene-2-amido)pyrrolidine-2-carboxamide
• 别名: (4R)-1-(cyclopentylmethyl)-N,N-diethyl-4-[(2-thienylcarbonyl)amino]-L-prolinamide

理论计算性质

JChem

• Acid pKa: 14.249923
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.39400032
• LogD (pH = 7.4): 2.117431
• Log P: 2.6409695
• 摩尔折射率: 105.5954 cm^3
• 极化性: 40.739807 Å^3
• 极化表面积: 52.65 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.66
• LOG S: -4.22
• 极化表面积: 52.65 Å^2
• 可自由旋转的化学键: 7