1-(3-methoxypropyl)-3-(2-methylphenyl)-3-{2-oxo-2-[4-(thiomorpholin-4-yl)piperidin-1-yl]ethyl}pyrrolidine-2,5-dione

• ChemBase编号: 549038
• 分子式: C26H37N3O4S
• 平均质量: 487.65468
• 单一同位素质量: 487.25047768
• SMILES: C1(C(=O)N(C(=O)C1)CCCOC)(CC(=O)N1CCC(N2CCSCC2)CC1)c1c(C)cccc1
• Canonical SMILES: COCCCN1C(=O)CC(C1=O)(CC(=O)N1CCC(CC1)N1CCSCC1)c1ccccc1C
• InChI: InChI=1S/C26H37N3O4S/c1-20-6-3-4-7-22(20)26(19-24(31)29(25(26)32)10-5-15-33-2)18-23(30)28-11-8-21(9-12-28)27-13-16-34-17-14-27/h3-4,6-7,21H,5,8-19H2,1-2H3
• InChIKey: JCDMQDGOOAXPIW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(3-methoxypropyl)-3-(2-methylphenyl)-3-{2-oxo-2-[4-(thiomorpholin-4-yl)piperidin-1-yl]ethyl}pyrrolidine-2,5-dione
• IUPAC传统名: 1-(3-methoxypropyl)-3-(2-methylphenyl)-3-{2-oxo-2-[4-(thiomorpholin-4-yl)piperidin-1-yl]ethyl}pyrrolidine-2,5-dione
• 别名: 1-(3-methoxypropyl)-3-(2-methylphenyl)-3-{2-oxo-2-[4-(4-thiomorpholinyl)-1-piperidinyl]ethyl}-2,5-pyrrolidinedione

理论计算性质

JChem

• Acid pKa: 18.598543
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -1.8190078
• LogD (pH = 7.4): -0.09006703
• Log P: 1.142116
• 摩尔折射率: 135.9919 cm^3
• 极化性: 52.674656 Å^3
• 极化表面积: 70.16 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: 5
• 质子供体: 0
• Log P: 1.66
• LOG S: -3.71
• 极化表面积: 70.16 Å^2
• 可自由旋转的化学键: 7