1-cyclohexanecarbonyl-N-methyl-N-{[2-(propan-2-yl)-1,3-thiazol-4-yl]methyl}pyrrolidine-2-carboxamide

• ChemBase编号: 669405
• 分子式: C20H31N3O2S
• 平均质量: 377.54404
• 单一同位素质量: 377.21369825
• SMILES: N1(C(=O)C2CCCCC2)C(C(=O)N(Cc2nc(sc2)C(C)C)C)CCC1
• Canonical SMILES: O=C(C1CCCN1C(=O)C1CCCCC1)N(Cc1csc(n1)C(C)C)C
• InChI: InChI=1S/C20H31N3O2S/c1-14(2)18-21-16(13-26-18)12-22(3)20(25)17-10-7-11-23(17)19(24)15-8-5-4-6-9-15/h13-15,17H,4-12H2,1-3H3
• InChIKey: MZEQXKKTEZKZNY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-cyclohexanecarbonyl-N-methyl-N-{[2-(propan-2-yl)-1,3-thiazol-4-yl]methyl}pyrrolidine-2-carboxamide
• IUPAC传统名: 1-cyclohexanecarbonyl-N-[(2-isopropyl-1,3-thiazol-4-yl)methyl]-N-methylpyrrolidine-2-carboxamide
• 别名: 1-(cyclohexylcarbonyl)-N-[(2-isopropyl-1,3-thiazol-4-yl)methyl]-N-methylpyrrolidine-2-carboxamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.0974422
• LogD (pH = 7.4): 3.0980299
• Log P: 3.0980372
• 摩尔折射率: 103.3889 cm^3
• 极化性: 40.30314 Å^3
• 极化表面积: 53.51 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.98
• LOG S: -4.49
• 极化表面积: 53.51 Å^2
• 可自由旋转的化学键: 5