1-cyclopentyl-N-methyl-5-oxo-N-(1,3-thiazol-2-ylmethyl)pyrrolidine-3-carboxamide

• ChemBase编号: 557908
• 分子式: C15H21N3O2S
• 平均质量: 307.41114
• 单一同位素质量: 307.13544793
• SMILES: N1(C(=O)CC(C(=O)N(Cc2nccs2)C)C1)C1CCCC1
• Canonical SMILES: O=C(N(Cc1nccs1)C)C1CC(=O)N(C1)C1CCCC1
• InChI: InChI=1S/C15H21N3O2S/c1-17(10-13-16-6-7-21-13)15(20)11-8-14(19)18(9-11)12-4-2-3-5-12/h6-7,11-12H,2-5,8-10H2,1H3
• InChIKey: RZBGEHBOVHDTBV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-cyclopentyl-N-methyl-5-oxo-N-(1,3-thiazol-2-ylmethyl)pyrrolidine-3-carboxamide
• IUPAC传统名: 1-cyclopentyl-N-methyl-5-oxo-N-(1,3-thiazol-2-ylmethyl)pyrrolidine-3-carboxamide
• 别名: 1-cyclopentyl-N-methyl-5-oxo-N-(1,3-thiazol-2-ylmethyl)-3-pyrrolidinecarboxamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.47406864
• LogD (pH = 7.4): 0.47426003
• Log P: 0.47426248
• 摩尔折射率: 80.4173 cm^3
• 极化性: 31.213282 Å^3
• 极化表面积: 53.51 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: 0
• Log P: 1.0
• LOG S: -2.3
• 极化表面积: 53.51 Å^2
• 可自由旋转的化学键: 4