(2S,4R)-1-cyclohexyl-N,N-diethyl-4-(thiophene-3-amido)pyrrolidine-2-carboxamide

• ChemBase编号: 699825
• 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)c2cscc2)C1)C1CCCCC1
• Canonical SMILES: CCN(C(=O)[C@@H]1C[C@H](CN1C1CCCCC1)NC(=O)c1ccsc1)CC
• InChI: InChI=1S/C20H31N3O2S/c1-3-22(4-2)20(25)18-12-16(21-19(24)15-10-11-26-14-15)13-23(18)17-8-6-5-7-9-17/h10-11,14,16-18H,3-9,12-13H2,1-2H3,(H,21,24)/t16-,18+/m1/s1
• InChIKey: XSOOSFFGFKYQAP-AEFFLSMTSA-N

名称和登记号

名称

• IUPAC标准名: (2S,4R)-1-cyclohexyl-N,N-diethyl-4-(thiophene-3-amido)pyrrolidine-2-carboxamide
• IUPAC传统名: (2S,4R)-1-cyclohexyl-N,N-diethyl-4-(thiophene-3-amido)pyrrolidine-2-carboxamide
• 别名: (4R)-1-cyclohexyl-N,N-diethyl-4-[(3-thienylcarbonyl)amino]-L-prolinamide

理论计算性质

JChem

• 摩尔折射率: 105.6815 cm^3
• 极化性: 40.73426 Å^3
• 极化表面积: 52.65 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true
• Acid pKa: 15.053066
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.15758394
• LogD (pH = 7.4): 1.9232128
• Log P: 2.638086

Provided by Chembridge

• 极化表面积: 52.65 Å^2
• 可自由旋转的化学键: 6
• 质子受体: 3
• 质子供体: 1
• Log P: 2.62
• LOG S: -4.19