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

• ChemBase编号: 316163
• 分子式: C15H21N3O2S
• 平均质量: 307.41114
• 单一同位素质量: 307.13544793
• SMILES: N1(C(=O)CC(C(=O)N(CCc2c(ncs2)C)C)C1)C1CC1
• Canonical SMILES: O=C(C1CC(=O)N(C1)C1CC1)N(CCc1scnc1C)C
• InChI: InChI=1S/C15H21N3O2S/c1-10-13(21-9-16-10)5-6-17(2)15(20)11-7-14(19)18(8-11)12-3-4-12/h9,11-12H,3-8H2,1-2H3
• InChIKey: PURORCIZBXKOON-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.06410155
• LogD (pH = 7.4): 0.06442536
• Log P: 0.064429484
• 摩尔折射率: 81.1293 cm^3
• 极化性: 31.131893 Å^3
• 极化表面积: 53.51 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: 0
• Log P: -0.28
• LOG S: -2.51
• 极化表面积: 53.51 Å^2
• 可自由旋转的化学键: 5