(2S,4R)-1-(cyclohexylmethyl)-N-ethyl-4-(5-methylthiophene-3-amido)pyrrolidine-2-carboxamide

• ChemBase编号: 787242
• 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)c2cc(sc2)C)C1)CC1CCCCC1
• Canonical SMILES: CCNC(=O)[C@@H]1C[C@H](CN1CC1CCCCC1)NC(=O)c1csc(c1)C
• InChI: InChI=1S/C20H31N3O2S/c1-3-21-20(25)18-10-17(22-19(24)16-9-14(2)26-13-16)12-23(18)11-15-7-5-4-6-8-15/h9,13,15,17-18H,3-8,10-12H2,1-2H3,(H,21,25)(H,22,24)/t17-,18+/m1/s1
• InChIKey: CXXWAPMBIWGFLH-MSOLQXFVSA-N

名称和登记号

名称

• IUPAC标准名: (2S,4R)-1-(cyclohexylmethyl)-N-ethyl-4-(5-methylthiophene-3-amido)pyrrolidine-2-carboxamide
• IUPAC传统名: (2S,4R)-1-(cyclohexylmethyl)-N-ethyl-4-(5-methylthiophene-3-amido)pyrrolidine-2-carboxamide
• 别名: (4R)-1-(cyclohexylmethyl)-N-ethyl-4-{[(5-methyl-3-thienyl)carbonyl]amino}-L-prolinamide

理论计算性质

JChem

• Acid pKa: 14.9810705
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.6805395
• LogD (pH = 7.4): 2.4245217
• Log P: 3.0184755
• 摩尔折射率: 105.8233 cm^3
• 极化性: 40.655266 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: 2.78
• LOG S: -4.33
• 极化表面积: 61.44 Å^2
• 可自由旋转的化学键: 6