3-(2-methylphenyl)-1-(2-propyl-1,3-thiazole-4-carbonyl)pyrrolidin-3-ol

• ChemBase编号: 585744
• 分子式: C18H22N2O2S
• 平均质量: 330.44448
• 单一同位素质量: 330.14019895
• SMILES: c1(nc(sc1)CCC)C(=O)N1CC(c2c(C)cccc2)(CC1)O
• Canonical SMILES: CCCc1scc(n1)C(=O)N1CCC(C1)(O)c1ccccc1C
• InChI: InChI=1S/C18H22N2O2S/c1-3-6-16-19-15(11-23-16)17(21)20-10-9-18(22,12-20)14-8-5-4-7-13(14)2/h4-5,7-8,11,22H,3,6,9-10,12H2,1-2H3
• InChIKey: MKPMKCBCUAMCEW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(2-methylphenyl)-1-(2-propyl-1,3-thiazole-4-carbonyl)pyrrolidin-3-ol
• IUPAC传统名: 3-(2-methylphenyl)-1-(2-propyl-1,3-thiazole-4-carbonyl)pyrrolidin-3-ol
• 别名: 3-(2-methylphenyl)-1-[(2-propyl-1,3-thiazol-4-yl)carbonyl]pyrrolidin-3-ol

理论计算性质

JChem

• Acid pKa: 13.65968
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.0038114
• LogD (pH = 7.4): 3.0038135
• Log P: 3.0038137
• 摩尔折射率: 91.8371 cm^3
• 极化性: 35.013 Å^3
• 极化表面积: 53.43 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.7
• LOG S: -3.92
• 极化表面积: 53.43 Å^2
• 可自由旋转的化学键: 4