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

• ChemBase编号: 572060
• 分子式: C17H25N3O3S
• 平均质量: 351.4637
• 单一同位素质量: 351.16166268
• SMILES: N1(C(=O)CC(C(=O)N(Cc2nccs2)CCOC)C1)C1CCCC1
• Canonical SMILES: COCCN(C(=O)C1CC(=O)N(C1)C1CCCC1)Cc1nccs1
• InChI: InChI=1S/C17H25N3O3S/c1-23-8-7-19(12-15-18-6-9-24-15)17(22)13-10-16(21)20(11-13)14-4-2-3-5-14/h6,9,13-14H,2-5,7-8,10-12H2,1H3
• InChIKey: UWUHECIKUNDVIO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.42709324
• LogD (pH = 7.4): 0.42728454
• Log P: 0.42728695
• 摩尔折射率: 91.4608 cm^3
• 极化性: 35.604786 Å^3
• 极化表面积: 62.74 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.6
• LOG S: -3.13
• 极化表面积: 62.74 Å^2
• 可自由旋转的化学键: 7