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

• ChemBase编号: 644342
• 分子式: C16H22ClN3O2S
• 平均质量: 355.88278
• 单一同位素质量: 355.11212564
• SMILES: N1(C(=O)CC(C1)C(=O)NCCc1sc(c(n1)C)Cl)C1CCCC1
• Canonical SMILES: O=C(C1CC(=O)N(C1)C1CCCC1)NCCc1nc(c(s1)Cl)C
• InChI: InChI=1S/C16H22ClN3O2S/c1-10-15(17)23-13(19-10)6-7-18-16(22)11-8-14(21)20(9-11)12-4-2-3-5-12/h11-12H,2-9H2,1H3,(H,18,22)
• InChIKey: FWXYCXBXVWOWHV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.562466
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.3889829
• LogD (pH = 7.4): 1.3890096
• Log P: 1.38901
• 摩尔折射率: 88.7762 cm^3
• 极化性: 34.953545 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: 1.92
• LOG S: -3.44
• 极化表面积: 62.3 Å^2
• 可自由旋转的化学键: 5