1-(3-methoxypropyl)-3-{2-[3-(3-methylbutanoyl)piperidin-1-yl]-2-oxoethyl}-3-phenylpyrrolidine-2,5-dione

• ChemBase编号: 393836
• 分子式: C26H36N2O5
• 平均质量: 456.57444
• 单一同位素质量: 456.26242226
• SMILES: C1(C(=O)N(C(=O)C1)CCCOC)(CC(=O)N1CC(C(=O)CC(C)C)CCC1)c1ccccc1
• Canonical SMILES: COCCCN1C(=O)CC(C1=O)(CC(=O)N1CCCC(C1)C(=O)CC(C)C)c1ccccc1
• InChI: InChI=1S/C26H36N2O5/c1-19(2)15-22(29)20-9-7-12-27(18-20)23(30)16-26(21-10-5-4-6-11-21)17-24(31)28(25(26)32)13-8-14-33-3/h4-6,10-11,19-20H,7-9,12-18H2,1-3H3
• InChIKey: ZVFANSXLQDAWBY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(3-methoxypropyl)-3-{2-[3-(3-methylbutanoyl)piperidin-1-yl]-2-oxoethyl}-3-phenylpyrrolidine-2,5-dione
• IUPAC传统名: 1-(3-methoxypropyl)-3-{2-[3-(3-methylbutanoyl)piperidin-1-yl]-2-oxoethyl}-3-phenylpyrrolidine-2,5-dione
• 别名: 1-(3-methoxypropyl)-3-{2-[3-(3-methylbutanoyl)-1-piperidinyl]-2-oxoethyl}-3-phenyl-2,5-pyrrolidinedione

理论计算性质

JChem

• Acid pKa: 18.586456
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.2314968
• LogD (pH = 7.4): 2.231497
• Log P: 2.231497
• 摩尔折射率: 125.695 cm^3
• 极化性: 48.971138 Å^3
• 极化表面积: 83.99 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 2.9
• LOG S: -4.74
• 极化表面积: 83.99 Å^2
• 可自由旋转的化学键: 8