1-cyclopentyl-N-methyl-N-[2-(4-methyl-1,3-thiazol-5-yl)ethyl]-5-oxopyrrolidine-3-carboxamide

• ChemBase编号: 557347
• 分子式: C17H25N3O2S
• 平均质量: 335.4643
• 单一同位素质量: 335.16674806
• SMILES: N1(C(=O)CC(C(=O)N(CCc2c(ncs2)C)C)C1)C1CCCC1
• Canonical SMILES: O=C(C1CC(=O)N(C1)C1CCCC1)N(CCc1scnc1C)C
• InChI: InChI=1S/C17H25N3O2S/c1-12-15(23-11-18-12)7-8-19(2)17(22)13-9-16(21)20(10-13)14-5-3-4-6-14/h11,13-14H,3-10H2,1-2H3
• InChIKey: SOPTVGJHRMUKML-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-cyclopentyl-N-methyl-N-[2-(4-methyl-1,3-thiazol-5-yl)ethyl]-5-oxopyrrolidine-3-carboxamide
• IUPAC传统名: 1-cyclopentyl-N-methyl-N-[2-(4-methyl-1,3-thiazol-5-yl)ethyl]-5-oxopyrrolidine-3-carboxamide
• 别名: 1-cyclopentyl-N-methyl-N-[2-(4-methyl-1,3-thiazol-5-yl)ethyl]-5-oxo-3-pyrrolidinecarboxamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.9532388
• LogD (pH = 7.4): 0.9535627
• Log P: 0.9535668
• 摩尔折射率: 90.3313 cm^3
• 极化性: 34.79671 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: 0.85
• LOG S: -2.37
• 极化表面积: 53.51 Å^2
• 可自由旋转的化学键: 5