3-{2-[(4-chlorophenyl)methyl]-5-oxopyrrolidin-2-yl}-N-[1-(thiophen-3-yl)propan-2-yl]propanamide

• ChemBase编号: 827843
• 分子式: C21H25ClN2O2S
• 平均质量: 404.9534
• 单一同位素质量: 404.13252673
• SMILES: N1C(Cc2ccc(Cl)cc2)(CCC(=O)NC(Cc2cscc2)C)CCC1=O
• Canonical SMILES: CC(Cc1cscc1)NC(=O)CCC1(CCC(=O)N1)Cc1ccc(cc1)Cl
• InChI: InChI=1S/C21H25ClN2O2S/c1-15(12-17-8-11-27-14-17)23-19(25)6-9-21(10-7-20(26)24-21)13-16-2-4-18(22)5-3-16/h2-5,8,11,14-15H,6-7,9-10,12-13H2,1H3,(H,23,25)(H,24,26)
• InChIKey: NQDGERVHBDOWCH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{2-[(4-chlorophenyl)methyl]-5-oxopyrrolidin-2-yl}-N-[1-(thiophen-3-yl)propan-2-yl]propanamide
• IUPAC传统名: 3-{2-[(4-chlorophenyl)methyl]-5-oxopyrrolidin-2-yl}-N-[1-(thiophen-3-yl)propan-2-yl]propanamide
• 别名: 3-[2-(4-chlorobenzyl)-5-oxo-2-pyrrolidinyl]-N-[1-methyl-2-(3-thienyl)ethyl]propanamide

理论计算性质

JChem

• Acid pKa: 13.616444
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 3.6516473
• LogD (pH = 7.4): 3.6516473
• Log P: 3.6516476
• 摩尔折射率: 109.1402 cm^3
• 极化性: 42.393417 Å^3
• 极化表面积: 58.2 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 2
• Log P: 3.42
• LOG S: -3.96
• 极化表面积: 58.2 Å^2
• 可自由旋转的化学键: 8