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

• ChemBase编号: 602726
• 分子式: C20H31N3O2S
• 平均质量: 377.54404
• 单一同位素质量: 377.21369825
• SMILES: c1(C(=O)N[C@@H]2C[C@H](N(C2)C2CCCC2)C(=O)NCC)c(c(sc1)C)CC
• Canonical SMILES: CCNC(=O)[C@@H]1C[C@H](CN1C1CCCC1)NC(=O)c1csc(c1CC)C
• InChI: InChI=1S/C20H31N3O2S/c1-4-16-13(3)26-12-17(16)19(24)22-14-10-18(20(25)21-5-2)23(11-14)15-8-6-7-9-15/h12,14-15,18H,4-11H2,1-3H3,(H,21,25)(H,22,24)/t14-,18+/m1/s1
• InChIKey: HRONCMXNVAJFHK-KDOFPFPSSA-N

名称和登记号

名称

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

理论计算性质

Provided by Chembridge

• LOG S: -4.23
• 极化表面积: 61.44 Å^2
• 可自由旋转的化学键: 6
• 质子受体: 3
• 质子供体: 2
• Log P: 2.67

JChem

• 摩尔折射率: 106.1337 cm^3
• 极化性: 40.572426 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
• Acid pKa: 15.0378685
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.1606272
• LogD (pH = 7.4): 2.8238072
• Log P: 3.2168841