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

• ChemBase编号: 765232
• 分子式: C27H34N2O3S
• 平均质量: 466.63546
• 单一同位素质量: 466.22901396
• SMILES: N1C(Cc2ccc(SC)cc2)(CCC(=O)NCC2(c3ccccc3)CCOCC2)CCC1=O
• Canonical SMILES: CSc1ccc(cc1)CC1(CCC(=O)NCC2(CCOCC2)c2ccccc2)CCC(=O)N1
• InChI: InChI=1S/C27H34N2O3S/c1-33-23-9-7-21(8-10-23)19-27(14-12-25(31)29-27)13-11-24(30)28-20-26(15-17-32-18-16-26)22-5-3-2-4-6-22/h2-10H,11-20H2,1H3,(H,28,30)(H,29,31)
• InChIKey: CTYBYDAZBUQDMW-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-[(4-phenyloxan-4-yl)methyl]propanamide
• IUPAC传统名: 3-(2-{[4-(methylsulfanyl)phenyl]methyl}-5-oxopyrrolidin-2-yl)-N-[(4-phenyloxan-4-yl)methyl]propanamide
• 别名: 3-{2-[4-(methylthio)benzyl]-5-oxo-2-pyrrolidinyl}-N-[(4-phenyltetrahydro-2H-pyran-4-yl)methyl]propanamide

理论计算性质

JChem

• Acid pKa: 14.264881
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 3.39926
• LogD (pH = 7.4): 3.3992603
• Log P: 3.3992603
• 摩尔折射率: 133.9887 cm^3
• 极化性: 52.23843 Å^3
• 极化表面积: 67.43 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 3.02
• LOG S: -4.03
• 极化表面积: 67.43 Å^2
• 可自由旋转的化学键: 8