3-(2-chlorophenyl)-1-[2-(dimethylamino)ethyl]-3-{2-[4-(morpholin-4-yl)piperidin-1-yl]-2-oxoethyl}pyrrolidine-2,5-dione

• ChemBase编号: 403414
• 分子式: C25H35ClN4O4
• 平均质量: 491.0228
• 单一同位素质量: 490.2346833
• SMILES: C1(C(=O)N(C(=O)C1)CCN(C)C)(CC(=O)N1CCC(N2CCOCC2)CC1)c1c(Cl)cccc1
• Canonical SMILES: CN(CCN1C(=O)CC(C1=O)(CC(=O)N1CCC(CC1)N1CCOCC1)c1ccccc1Cl)C
• InChI: InChI=1S/C25H35ClN4O4/c1-27(2)11-12-30-23(32)18-25(24(30)33,20-5-3-4-6-21(20)26)17-22(31)29-9-7-19(8-10-29)28-13-15-34-16-14-28/h3-6,19H,7-18H2,1-2H3
• InChIKey: JAKHSYFGIHSWGI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(2-chlorophenyl)-1-[2-(dimethylamino)ethyl]-3-{2-[4-(morpholin-4-yl)piperidin-1-yl]-2-oxoethyl}pyrrolidine-2,5-dione
• IUPAC传统名: 3-(2-chlorophenyl)-1-[2-(dimethylamino)ethyl]-3-{2-[4-(morpholin-4-yl)piperidin-1-yl]-2-oxoethyl}pyrrolidine-2,5-dione
• 别名: 3-(2-chlorophenyl)-1-[2-(dimethylamino)ethyl]-3-{2-[4-(4-morpholinyl)-1-piperidinyl]-2-oxoethyl}-2,5-pyrrolidinedione

理论计算性质

JChem

• Acid pKa: 18.548922
• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): -4.1515913
• LogD (pH = 7.4): -0.80131465
• Log P: 0.65874034
• 摩尔折射率: 131.5801 cm^3
• 极化性: 51.269028 Å^3
• 极化表面积: 73.4 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 1.36
• LOG S: -1.33
• 极化表面积: 73.4 Å^2
• 可自由旋转的化学键: 6