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

• ChemBase编号: 595026
• 分子式: C21H31N3O3S
• 平均质量: 405.55414
• 单一同位素质量: 405.20861287
• SMILES: N1C(Cc2ccc(SC)cc2)(CCC(=O)NCCN2CCOCC2)CCC1=O
• Canonical SMILES: CSc1ccc(cc1)CC1(CCC(=O)NCCN2CCOCC2)CCC(=O)N1
• InChI: InChI=1S/C21H31N3O3S/c1-28-18-4-2-17(3-5-18)16-21(9-7-20(26)23-21)8-6-19(25)22-10-11-24-12-14-27-15-13-24/h2-5H,6-16H2,1H3,(H,22,25)(H,23,26)
• InChIKey: XIEQXAGELVXKNY-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-[2-(morpholin-4-yl)ethyl]propanamide
• IUPAC传统名: 3-(2-{[4-(methylsulfanyl)phenyl]methyl}-5-oxopyrrolidin-2-yl)-N-[2-(morpholin-4-yl)ethyl]propanamide
• 别名: 3-{2-[4-(methylthio)benzyl]-5-oxo-2-pyrrolidinyl}-N-[2-(4-morpholinyl)ethyl]propanamide

理论计算性质

JChem

• Acid pKa: 14.253751
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.47072354
• LogD (pH = 7.4): 1.2380317
• Log P: 1.2658128
• 摩尔折射率: 113.2957 cm^3
• 极化性: 44.174652 Å^3
• 极化表面积: 70.67 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: 4
• 质子供体: 2
• Log P: 1.81
• LOG S: -1.13
• 极化表面积: 70.67 Å^2
• 可自由旋转的化学键: 8