(2S,4S)-4-(3,3-dimethylbutanamido)-N-ethyl-1-(3-methylthiophene-2-carbonyl)pyrrolidine-2-carboxamide

• ChemBase编号: 593813
• 分子式: C19H29N3O3S
• 平均质量: 379.51686
• 单一同位素质量: 379.1929628
• SMILES: N1(C(=O)c2c(ccs2)C)[C@H](C(=O)NCC)C[C@@H](C1)NC(=O)CC(C)(C)C
• Canonical SMILES: CCNC(=O)[C@@H]1C[C@@H](CN1C(=O)c1sccc1C)NC(=O)CC(C)(C)C
• InChI: InChI=1S/C19H29N3O3S/c1-6-20-17(24)14-9-13(21-15(23)10-19(3,4)5)11-22(14)18(25)16-12(2)7-8-26-16/h7-8,13-14H,6,9-11H2,1-5H3,(H,20,24)(H,21,23)/t13-,14-/m0/s1
• InChIKey: VYMNUJAZCJWDOF-KBPBESRZSA-N

名称和登记号

名称

• IUPAC标准名: (2S,4S)-4-(3,3-dimethylbutanamido)-N-ethyl-1-(3-methylthiophene-2-carbonyl)pyrrolidine-2-carboxamide
• IUPAC传统名: (2S,4S)-4-(3,3-dimethylbutanamido)-N-ethyl-1-(3-methylthiophene-2-carbonyl)pyrrolidine-2-carboxamide
• 别名: (4S)-4-[(3,3-dimethylbutanoyl)amino]-N-ethyl-1-[(3-methyl-2-thienyl)carbonyl]-L-prolinamide

理论计算性质

JChem

• Log P: 1.8632574
• 摩尔折射率: 102.3701 cm^3
• 极化性: 39.263836 Å^3
• 极化表面积: 78.51 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true
• Acid pKa: 15.09341
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.8632572
• LogD (pH = 7.4): 1.8632574

Provided by Chembridge

• Log P: 0.94
• LOG S: -2.77
• 极化表面积: 78.51 Å^2
• 可自由旋转的化学键: 6
• 质子受体: 3
• 质子供体: 2