1-cyclopropyl-N-[2-(3-methylthiophen-2-yl)ethyl]-5-oxopyrrolidine-3-carboxamide

• ChemBase编号: 662595
• 分子式: C15H20N2O2S
• 平均质量: 292.3965
• 单一同位素质量: 292.12454889
• SMILES: N1(C(=O)CC(C1)C(=O)NCCc1c(ccs1)C)C1CC1
• Canonical SMILES: O=C(C1CC(=O)N(C1)C1CC1)NCCc1sccc1C
• InChI: InChI=1S/C15H20N2O2S/c1-10-5-7-20-13(10)4-6-16-15(19)11-8-14(18)17(9-11)12-2-3-12/h5,7,11-12H,2-4,6,8-9H2,1H3,(H,16,19)
• InChIKey: BRURGLWDCSMUJF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-cyclopropyl-N-[2-(3-methylthiophen-2-yl)ethyl]-5-oxopyrrolidine-3-carboxamide
• IUPAC传统名: 1-cyclopropyl-N-[2-(3-methylthiophen-2-yl)ethyl]-5-oxopyrrolidine-3-carboxamide
• 别名: 1-cyclopropyl-N-[2-(3-methyl-2-thienyl)ethyl]-5-oxopyrrolidine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 15.670531
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 1.3444538
• LogD (pH = 7.4): 1.3444538
• Log P: 1.3444538
• 摩尔折射率: 78.5797 cm^3
• 极化性: 30.143227 Å^3
• 极化表面积: 49.41 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: 2
• 质子供体: 1
• Log P: 2.04
• LOG S: -3.08
• 极化表面积: 49.41 Å^2
• 可自由旋转的化学键: 5