3-(2-methoxyphenyl)-1-(3-methoxypropyl)-3-{2-oxo-2-[2-(pyridin-3-yl)piperidin-1-yl]ethyl}pyrrolidine-2,5-dione

• ChemBase编号: 326384
• 分子式: C27H33N3O5
• 平均质量: 479.56802
• 单一同位素质量: 479.24202117
• SMILES: C1(C(=O)N(C(=O)C1)CCCOC)(CC(=O)N1C(c2cnccc2)CCCC1)c1c(OC)cccc1
• Canonical SMILES: COCCCN1C(=O)CC(C1=O)(CC(=O)N1CCCCC1c1cccnc1)c1ccccc1OC
• InChI: InChI=1S/C27H33N3O5/c1-34-16-8-15-30-25(32)18-27(26(30)33,21-10-3-4-12-23(21)35-2)17-24(31)29-14-6-5-11-22(29)20-9-7-13-28-19-20/h3-4,7,9-10,12-13,19,22H,5-6,8,11,14-18H2,1-2H3
• InChIKey: AIFKYVFMGNSMNZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 摩尔折射率: 130.8706 cm^3
• 极化性: 50.901638 Å^3
• 极化表面积: 89.04 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true
• Acid pKa: 18.522215
• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 1.4313952
• LogD (pH = 7.4): 1.4990393
• Log P: 1.4999924

Provided by Chembridge

• 极化表面积: 89.04 Å^2
• 可自由旋转的化学键: 7
• 质子受体: 6
• 质子供体: 0
• Log P: 1.7
• LOG S: -3.67