1-(3-methoxypropyl)-3-(2-methylphenyl)-3-(2-{4-[(3-methylpyridin-2-yl)methyl]piperazin-1-yl}-2-oxoethyl)pyrrolidine-2,5-dione

• ChemBase编号: 778881
• 分子式: C28H36N4O4
• 平均质量: 492.60984
• 单一同位素质量: 492.27365565
• SMILES: C1(C(=O)N(C(=O)C1)CCCOC)(CC(=O)N1CCN(Cc2ncccc2C)CC1)c1c(C)cccc1
• Canonical SMILES: COCCCN1C(=O)CC(C1=O)(CC(=O)N1CCN(CC1)Cc1ncccc1C)c1ccccc1C
• InChI: InChI=1S/C28H36N4O4/c1-21-8-4-5-10-23(21)28(19-26(34)32(27(28)35)12-7-17-36-3)18-25(33)31-15-13-30(14-16-31)20-24-22(2)9-6-11-29-24/h4-6,8-11H,7,12-20H2,1-3H3
• InChIKey: CCZVINNWRBUZJH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(3-methoxypropyl)-3-(2-methylphenyl)-3-(2-{4-[(3-methylpyridin-2-yl)methyl]piperazin-1-yl}-2-oxoethyl)pyrrolidine-2,5-dione
• IUPAC传统名: 1-(3-methoxypropyl)-3-(2-methylphenyl)-3-(2-{4-[(3-methylpyridin-2-yl)methyl]piperazin-1-yl}-2-oxoethyl)pyrrolidine-2,5-dione
• 别名: 1-(3-methoxypropyl)-3-(2-methylphenyl)-3-(2-{4-[(3-methyl-2-pyridinyl)methyl]-1-piperazinyl}-2-oxoethyl)-2,5-pyrrolidinedione

理论计算性质

JChem

• 可自由旋转的化学键: 9
• 里宾斯基五规则: true
• Acid pKa: 18.598543
• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 1.1312906
• LogD (pH = 7.4): 1.6882153
• Log P: 1.7029647
• 摩尔折射率: 138.2055 cm^3
• 极化性: 53.42895 Å^3
• 极化表面积: 83.05 Å^2

Provided by Chembridge

• 可自由旋转的化学键: 8
• 质子受体: 6
• 质子供体: 0
• Log P: 2.61
• LOG S: -3.53
• 极化表面积: 83.05 Å^2