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

• ChemBase编号: 461109
• 分子式: C27H38N2O6
• 平均质量: 486.60042
• 单一同位素质量: 486.27298695
• SMILES: C1(C(=O)N(C(=O)C1)CCCOC)(CC(=O)N1CC(C(=O)CC(C)C)CCC1)c1c(OC)cccc1
• Canonical SMILES: COCCCN1C(=O)CC(C1=O)(CC(=O)N1CCCC(C1)C(=O)CC(C)C)c1ccccc1OC
• InChI: InChI=1S/C27H38N2O6/c1-19(2)15-22(30)20-9-7-12-28(18-20)24(31)16-27(21-10-5-6-11-23(21)35-4)17-25(32)29(26(27)33)13-8-14-34-3/h5-6,10-11,19-20H,7-9,12-18H2,1-4H3
• InChIKey: OPLASTJMIJZMTP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 18.50517
• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 2.0738256
• LogD (pH = 7.4): 2.0738256
• Log P: 2.0738256
• 摩尔折射率: 132.1582 cm^3
• 极化性: 51.50401 Å^3
• 极化表面积: 93.22 Å^2
• 可自由旋转的化学键: 11
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 2.82
• LOG S: -4.52
• 极化表面积: 93.22 Å^2
• 可自由旋转的化学键: 8