(2S,4R)-4-amino-1-[4,5-dimethyl-2-(1H-1,2,3,4-tetrazol-1-yl)thiophene-3-carbonyl]-N-methylpyrrolidine-2-carboxamide

• ChemBase编号: 621282
• 分子式: C14H19N7O2S
• 平均质量: 349.41136
• 单一同位素质量: 349.13209388
• SMILES: c1(c(n2nnnc2)sc(c1C)C)C(=O)N1[C@H](C(=O)NC)C[C@H](C1)N
• Canonical SMILES: CNC(=O)[C@@H]1C[C@H](CN1C(=O)c1c(sc(c1C)C)n1cnnn1)N
• InChI: InChI=1S/C14H19N7O2S/c1-7-8(2)24-14(21-6-17-18-19-21)11(7)13(23)20-5-9(15)4-10(20)12(22)16-3/h6,9-10H,4-5,15H2,1-3H3,(H,16,22)/t9-,10+/m1/s1
• InChIKey: ZNUQEBPVCCXSQL-ZJUUUORDSA-N

名称和登记号

名称

• IUPAC标准名: (2S,4R)-4-amino-1-[4,5-dimethyl-2-(1H-1,2,3,4-tetrazol-1-yl)thiophene-3-carbonyl]-N-methylpyrrolidine-2-carboxamide
• IUPAC传统名: (2S,4R)-4-amino-1-[4,5-dimethyl-2-(1,2,3,4-tetrazol-1-yl)thiophene-3-carbonyl]-N-methylpyrrolidine-2-carboxamide
• 别名: (4R)-4-amino-1-{[4,5-dimethyl-2-(1H-tetrazol-1-yl)-3-thienyl]carbonyl}-N-methyl-L-prolinamide

理论计算性质

JChem

• Acid pKa: 15.107088
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -3.2673671
• LogD (pH = 7.4): -2.0653038
• Log P: -0.3277262
• 摩尔折射率: 91.2931 cm^3
• 极化性: 33.229275 Å^3
• 极化表面积: 119.03 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: -1.83
• LOG S: -1.5
• 极化表面积: 119.03 Å^2
• 可自由旋转的化学键: 3