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

• ChemBase编号: 718728
• 分子式: C18H27N3O2S
• 平均质量: 349.49088
• 单一同位素质量: 349.18239812
• SMILES: c1(C(=O)N[C@@H]2C[C@H](N(C2)CC=C(C)C)C(=O)NCC)cc(sc1)C
• Canonical SMILES: CCNC(=O)[C@@H]1C[C@H](CN1CC=C(C)C)NC(=O)c1csc(c1)C
• InChI: InChI=1S/C18H27N3O2S/c1-5-19-18(23)16-9-15(10-21(16)7-6-12(2)3)20-17(22)14-8-13(4)24-11-14/h6,8,11,15-16H,5,7,9-10H2,1-4H3,(H,19,23)(H,20,22)/t15-,16+/m1/s1
• InChIKey: JWFBWAFLBXDHBW-CVEARBPZSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.964112
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.1061201
• LogD (pH = 7.4): 2.1973248
• Log P: 2.2654383
• 摩尔折射率: 99.1965 cm^3
• 极化性: 37.45833 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: 2.08
• LOG S: -3.52
• 极化表面积: 61.44 Å^2
• 可自由旋转的化学键: 6