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

• ChemBase编号: 748585
• 分子式: C27H37N3O4
• 平均质量: 467.60038
• 单一同位素质量: 467.27840668
• SMILES: C1(C(=O)N(C(=O)C1)C1CCCC1)(CC(=O)N1CCC(N2CCOCC2)CC1)c1c(C)cccc1
• Canonical SMILES: O=C(N1CCC(CC1)N1CCOCC1)CC1(CC(=O)N(C1=O)C1CCCC1)c1ccccc1C
• InChI: InChI=1S/C27H37N3O4/c1-20-6-2-5-9-23(20)27(19-25(32)30(26(27)33)22-7-3-4-8-22)18-24(31)29-12-10-21(11-13-29)28-14-16-34-17-15-28/h2,5-6,9,21-22H,3-4,7-8,10-19H2,1H3
• InChIKey: YGTAMJHWQPKBAM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 18.569592
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.010783192
• LogD (pH = 7.4): 1.5926375
• Log P: 1.9041744
• 摩尔折射率: 130.2106 cm^3
• 极化性: 50.724007 Å^3
• 极化表面积: 70.16 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 1.96
• LOG S: -3.57
• 极化表面积: 70.16 Å^2
• 可自由旋转的化学键: 5