1-cyclopentyl-3-(3-methoxyphenyl)-3-{2-[4-(morpholin-4-yl)piperidin-1-yl]-2-oxoethyl}pyrrolidine-2,5-dione

• ChemBase编号: 358085
• 分子式: C27H37N3O5
• 平均质量: 483.59978
• 单一同位素质量: 483.2733213
• SMILES: C1(C(=O)N(C(=O)C1)C1CCCC1)(CC(=O)N1CCC(N2CCOCC2)CC1)c1cc(OC)ccc1
• Canonical SMILES: COc1cccc(c1)C1(CC(=O)N2CCC(CC2)N2CCOCC2)CC(=O)N(C1=O)C1CCCC1
• InChI: InChI=1S/C27H37N3O5/c1-34-23-8-4-5-20(17-23)27(19-25(32)30(26(27)33)22-6-2-3-7-22)18-24(31)29-11-9-21(10-12-29)28-13-15-35-16-14-28/h4-5,8,17,21-22H,2-3,6-7,9-16,18-19H2,1H3
• InChIKey: MVVPCJXMFDEGJD-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 18.57511
• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): -0.6818758
• LogD (pH = 7.4): 0.92154485
• Log P: 1.2330817
• 摩尔折射率: 131.6326 cm^3
• 极化性: 51.491543 Å^3
• 极化表面积: 79.39 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 1.43
• LOG S: -3.22
• 极化表面积: 79.39 Å^2
• 可自由旋转的化学键: 5