4-methyl-N-[5-oxo-1-(2-phenylethyl)pyrrolidin-3-yl]-2-(propan-2-yl)-1,3-thiazole-5-carboxamide

• ChemBase编号: 440156
• 分子式: C20H25N3O2S
• 平均质量: 371.4964
• 单一同位素质量: 371.16674806
• SMILES: c1(sc(nc1C)C(C)C)C(=O)NC1CC(=O)N(C1)CCc1ccccc1
• Canonical SMILES: O=C1CC(CN1CCc1ccccc1)NC(=O)c1sc(nc1C)C(C)C
• InChI: InChI=1S/C20H25N3O2S/c1-13(2)20-21-14(3)18(26-20)19(25)22-16-11-17(24)23(12-16)10-9-15-7-5-4-6-8-15/h4-8,13,16H,9-12H2,1-3H3,(H,22,25)
• InChIKey: JTALIGJLOXBTEE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-methyl-N-[5-oxo-1-(2-phenylethyl)pyrrolidin-3-yl]-2-(propan-2-yl)-1,3-thiazole-5-carboxamide
• IUPAC传统名: 2-isopropyl-4-methyl-N-[5-oxo-1-(2-phenylethyl)pyrrolidin-3-yl]-1,3-thiazole-5-carboxamide
• 别名: 2-isopropyl-4-methyl-N-[5-oxo-1-(2-phenylethyl)pyrrolidin-3-yl]-1,3-thiazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 13.962044
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.593476
• LogD (pH = 7.4): 2.5935326
• Log P: 2.5935335
• 摩尔折射率: 102.7276 cm^3
• 极化性: 39.29175 Å^3
• 极化表面积: 62.3 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.5
• LOG S: -4.04
• 极化表面积: 62.3 Å^2
• 可自由旋转的化学键: 6