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

• ChemBase编号: 771040
• 分子式: C22H32N2O3S
• 平均质量: 404.56608
• 单一同位素质量: 404.21336389
• SMILES: N1C(Cc2ccc(SC)cc2)(CCC(=O)N(CC2OCCCC2)C)CCC1=O
• Canonical SMILES: CSc1ccc(cc1)CC1(CCC(=O)N(CC2CCCCO2)C)CCC(=O)N1
• InChI: InChI=1S/C22H32N2O3S/c1-24(16-18-5-3-4-14-27-18)21(26)11-13-22(12-10-20(25)23-22)15-17-6-8-19(28-2)9-7-17/h6-9,18H,3-5,10-16H2,1-2H3,(H,23,25)
• InChIKey: MSNHHKWDEJJWDP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.300222
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.5525022
• LogD (pH = 7.4): 2.5525024
• Log P: 2.5525024
• 摩尔折射率: 113.9545 cm^3
• 极化性: 44.486706 Å^3
• 极化表面积: 58.64 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: 1
• Log P: 2.95
• LOG S: -3.13
• 极化表面积: 58.64 Å^2
• 可自由旋转的化学键: 7