1-cyclopentyl-N-(2-{[(2-methylphenyl)methyl]sulfanyl}ethyl)-5-oxopyrrolidine-3-carboxamide

• ChemBase编号: 788278
• 分子式: C20H28N2O2S
• 平均质量: 360.51352
• 单一同位素质量: 360.18714915
• SMILES: N1(C(=O)CC(C1)C(=O)NCCSCc1c(C)cccc1)C1CCCC1
• Canonical SMILES: O=C(C1CC(=O)N(C1)C1CCCC1)NCCSCc1ccccc1C
• InChI: InChI=1S/C20H28N2O2S/c1-15-6-2-3-7-16(15)14-25-11-10-21-20(24)17-12-19(23)22(13-17)18-8-4-5-9-18/h2-3,6-7,17-18H,4-5,8-14H2,1H3,(H,21,24)
• InChIKey: RZEPOILDFAGXCE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-cyclopentyl-N-(2-{[(2-methylphenyl)methyl]sulfanyl}ethyl)-5-oxopyrrolidine-3-carboxamide
• IUPAC传统名: 1-cyclopentyl-N-(2-{[(2-methylphenyl)methyl]sulfanyl}ethyl)-5-oxopyrrolidine-3-carboxamide
• 别名: 1-cyclopentyl-N-{2-[(2-methylbenzyl)thio]ethyl}-5-oxo-3-pyrrolidinecarboxamide

理论计算性质

JChem

• Acid pKa: 15.85531
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.7206397
• LogD (pH = 7.4): 2.7206397
• Log P: 2.7206397
• 摩尔折射率: 103.2015 cm^3
• 极化性: 40.052586 Å^3
• 极化表面积: 49.41 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 2.29
• LOG S: -3.78
• 极化表面积: 49.41 Å^2
• 可自由旋转的化学键: 7