N-[(dimethyl-1,3-thiazol-5-yl)methyl]-5-oxo-1-[4-(propan-2-yl)phenyl]pyrrolidine-3-carboxamide

• ChemBase编号: 497873
• 分子式: C20H25N3O2S
• 平均质量: 371.4964
• 单一同位素质量: 371.16674806
• SMILES: N1(C(=O)CC(C1)C(=O)NCc1sc(nc1C)C)c1ccc(cc1)C(C)C
• Canonical SMILES: O=C(C1CC(=O)N(C1)c1ccc(cc1)C(C)C)NCc1sc(nc1C)C
• InChI: InChI=1S/C20H25N3O2S/c1-12(2)15-5-7-17(8-6-15)23-11-16(9-19(23)24)20(25)21-10-18-13(3)22-14(4)26-18/h5-8,12,16H,9-11H2,1-4H3,(H,21,25)
• InChIKey: CWYAWTKFGUIGTP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(dimethyl-1,3-thiazol-5-yl)methyl]-5-oxo-1-[4-(propan-2-yl)phenyl]pyrrolidine-3-carboxamide
• IUPAC传统名: N-[(dimethyl-1,3-thiazol-5-yl)methyl]-1-(4-isopropylphenyl)-5-oxopyrrolidine-3-carboxamide
• 别名: N-[(2,4-dimethyl-1,3-thiazol-5-yl)methyl]-1-(4-isopropylphenyl)-5-oxo-3-pyrrolidinecarboxamide

理论计算性质

JChem

• Acid pKa: 14.985618
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.110946
• LogD (pH = 7.4): 2.1125395
• Log P: 2.11256
• 摩尔折射率: 102.5651 cm^3
• 极化性: 39.396122 Å^3
• 极化表面积: 62.3 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: 1
• Log P: 2.44
• LOG S: -3.99
• 极化表面积: 62.3 Å^2
• 可自由旋转的化学键: 5