3-(2-{[4-(methylsulfanyl)phenyl]methyl}-5-oxopyrrolidin-2-yl)-N-(quinolin-6-ylmethyl)propanamide

• ChemBase编号: 694635
• 分子式: C25H27N3O2S
• 平均质量: 433.56578
• 单一同位素质量: 433.18239812
• SMILES: N1C(Cc2ccc(SC)cc2)(CCC(=O)NCc2cc3c(nccc3)cc2)CCC1=O
• Canonical SMILES: CSc1ccc(cc1)CC1(CCC(=O)NCc2ccc3c(c2)cccn3)CCC(=O)N1
• InChI: InChI=1S/C25H27N3O2S/c1-31-21-7-4-18(5-8-21)16-25(13-11-24(30)28-25)12-10-23(29)27-17-19-6-9-22-20(15-19)3-2-14-26-22/h2-9,14-15H,10-13,16-17H2,1H3,(H,27,29)(H,28,30)
• InChIKey: AGYIGKILFXFNNL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(2-{[4-(methylsulfanyl)phenyl]methyl}-5-oxopyrrolidin-2-yl)-N-(quinolin-6-ylmethyl)propanamide
• IUPAC传统名: 3-(2-{[4-(methylsulfanyl)phenyl]methyl}-5-oxopyrrolidin-2-yl)-N-(quinolin-6-ylmethyl)propanamide
• 别名: 3-{2-[4-(methylthio)benzyl]-5-oxo-2-pyrrolidinyl}-N-(6-quinolinylmethyl)propanamide

理论计算性质

JChem

• Acid pKa: 14.286756
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 3.3114538
• LogD (pH = 7.4): 3.3473175
• Log P: 3.3477964
• 摩尔折射率: 124.736 cm^3
• 极化性: 49.698822 Å^3
• 极化表面积: 71.09 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: 3
• 质子供体: 2
• Log P: 3.06
• LOG S: -4.17
• 极化表面积: 71.09 Å^2
• 可自由旋转的化学键: 7