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

• ChemBase编号: 780644
• 分子式: C14H19N3O2S
• 平均质量: 293.38456
• 单一同位素质量: 293.11979786
• SMILES: N1(C(=O)CC(C1)C(=O)NCCc1c(ncs1)C)C1CC1
• Canonical SMILES: O=C(C1CC(=O)N(C1)C1CC1)NCCc1scnc1C
• InChI: InChI=1S/C14H19N3O2S/c1-9-12(20-8-16-9)4-5-15-14(19)10-6-13(18)17(7-10)11-2-3-11/h8,10-11H,2-7H2,1H3,(H,15,19)
• InChIKey: YOCMRTDWEKUTTB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.235057
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.15957452
• LogD (pH = 7.4): -0.15925072
• Log P: -0.15924658
• 摩尔折射率: 76.2326 cm^3
• 极化性: 29.301737 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: -0.6
• LOG S: -2.14
• 极化表面积: 62.3 Å^2
• 可自由旋转的化学键: 5