N-[2-(dimethyl-1,3-thiazol-2-yl)ethyl]-5-oxo-1-(propan-2-yl)pyrrolidine-3-carboxamide

• ChemBase编号: 695307
• 分子式: C15H23N3O2S
• 平均质量: 309.42702
• 单一同位素质量: 309.15109799
• SMILES: N1(C(=O)CC(C1)C(=O)NCCc1nc(c(s1)C)C)C(C)C
• Canonical SMILES: O=C(C1CN(C(=O)C1)C(C)C)NCCc1sc(c(n1)C)C
• InChI: InChI=1S/C15H23N3O2S/c1-9(2)18-8-12(7-14(18)19)15(20)16-6-5-13-17-10(3)11(4)21-13/h9,12H,5-8H2,1-4H3,(H,16,20)
• InChIKey: VNWJREYPNXUOGB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.490955
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.68234175
• LogD (pH = 7.4): 0.6834965
• Log P: 0.68351126
• 摩尔折射率: 82.622 cm^3
• 极化性: 31.770538 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: 1.17
• LOG S: -2.46
• 极化表面积: 62.3 Å^2
• 可自由旋转的化学键: 5