(2S,4R)-1-(cyclohexylmethyl)-N-(propan-2-yl)-4-(thiophene-2-amido)pyrrolidine-2-carboxamide

• ChemBase编号: 703920
• 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)NC(C)C)C[C@@H](NC(=O)c2sccc2)C1)CC1CCCCC1
• Canonical SMILES: CC(NC(=O)[C@@H]1C[C@H](CN1CC1CCCCC1)NC(=O)c1cccs1)C
• InChI: InChI=1S/C20H31N3O2S/c1-14(2)21-19(24)17-11-16(22-20(25)18-9-6-10-26-18)13-23(17)12-15-7-4-3-5-8-15/h6,9-10,14-17H,3-5,7-8,11-13H2,1-2H3,(H,21,24)(H,22,25)/t16-,17+/m1/s1
• InChIKey: CUJCVPCTHPWXJD-SJORKVTESA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.211376
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.7905883
• LogD (pH = 7.4): 2.4801822
• Log P: 2.9216292
• 摩尔折射率: 104.9699 cm^3
• 极化性: 40.739807 Å^3
• 极化表面积: 61.44 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 2.74
• LOG S: -4.29
• 极化表面积: 61.44 Å^2
• 可自由旋转的化学键: 6