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

• ChemBase编号: 570764
• 分子式: C17H25N3O2S
• 平均质量: 335.4643
• 单一同位素质量: 335.16674806
• SMILES: c1(c(nc(s1)C)CC)C(=O)NCC1CN(C(=O)C1)C1CCCC1
• Canonical SMILES: CCc1nc(sc1C(=O)NCC1CC(=O)N(C1)C1CCCC1)C
• InChI: InChI=1S/C17H25N3O2S/c1-3-14-16(23-11(2)19-14)17(22)18-9-12-8-15(21)20(10-12)13-6-4-5-7-13/h12-13H,3-10H2,1-2H3,(H,18,22)
• InChIKey: NJAOAVBQSPJBRA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.889744
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.2808807
• LogD (pH = 7.4): 1.2809606
• Log P: 1.2809618
• 摩尔折射率: 90.2927 cm^3
• 极化性: 34.52657 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: 1.63
• LOG S: -3.04
• 极化表面积: 62.3 Å^2
• 可自由旋转的化学键: 5