3-hydroxy-N-(5-methyl-1,3,4-thiadiazol-2-yl)-3-(2-methylphenyl)pyrrolidine-1-carboxamide

• ChemBase编号: 637596
• 分子式: C15H18N4O2S
• 平均质量: 318.39402
• 单一同位素质量: 318.11504684
• SMILES: c1(sc(nn1)C)NC(=O)N1CC(c2c(C)cccc2)(CC1)O
• Canonical SMILES: O=C(N1CCC(C1)(O)c1ccccc1C)Nc1nnc(s1)C
• InChI: InChI=1S/C15H18N4O2S/c1-10-5-3-4-6-12(10)15(21)7-8-19(9-15)14(20)16-13-18-17-11(2)22-13/h3-6,21H,7-9H2,1-2H3,(H,16,18,20)
• InChIKey: RJAPMPZBINHPLF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-hydroxy-N-(5-methyl-1,3,4-thiadiazol-2-yl)-3-(2-methylphenyl)pyrrolidine-1-carboxamide
• IUPAC传统名: 3-hydroxy-N-(5-methyl-1,3,4-thiadiazol-2-yl)-3-(2-methylphenyl)pyrrolidine-1-carboxamide
• 别名: 3-hydroxy-3-(2-methylphenyl)-N-(5-methyl-1,3,4-thiadiazol-2-yl)pyrrolidine-1-carboxamide

理论计算性质

JChem

• Acid pKa: 10.3008585
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.3268788
• LogD (pH = 7.4): 1.3263685
• Log P: 1.3268867
• 摩尔折射率: 87.0386 cm^3
• 极化性: 31.856901 Å^3
• 极化表面积: 78.35 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 1.54
• LOG S: -2.84
• 极化表面积: 78.35 Å^2
• 可自由旋转的化学键: 2