N-methyl-N-[2-(4-methyl-1,3-thiazol-5-yl)ethyl]-5-oxo-1-(propan-2-yl)pyrrolidine-3-carboxamide

• ChemBase编号: 699213
• 分子式: C15H23N3O2S
• 平均质量: 309.42702
• 单一同位素质量: 309.15109799
• SMILES: N1(C(=O)CC(C(=O)N(CCc2c(ncs2)C)C)C1)C(C)C
• Canonical SMILES: O=C(C1CC(=O)N(C1)C(C)C)N(CCc1scnc1C)C
• InChI: InChI=1S/C15H23N3O2S/c1-10(2)18-8-12(7-14(18)19)15(20)17(4)6-5-13-11(3)16-9-21-13/h9-10,12H,5-8H2,1-4H3
• InChIKey: BJISJJDOCMYKKU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 里宾斯基五规则: true
• 可自由旋转的化学键: 5
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.37192
• LogD (pH = 7.4): 0.3722438
• Log P: 0.37224793
• 摩尔折射率: 83.0855 cm^3
• 极化性: 31.84759 Å^3
• 极化表面积: 53.51 Å^2

Provided by Chembridge

• 可自由旋转的化学键: 5
• 质子受体: 3
• 质子供体: 0
• Log P: 0.23
• LOG S: -2.96
• 极化表面积: 53.51 Å^2