3-{2-[4-(1-hydroxypropyl)piperidin-1-yl]-2-oxoethyl}-3-(4-methoxyphenyl)-1-(3-methylbutyl)pyrrolidine-2,5-dione

• ChemBase编号: 375988
• 分子式: C26H38N2O5
• 平均质量: 458.59032
• 单一同位素质量: 458.27807233
• SMILES: N1(C(=O)C(CC1=O)(CC(=O)N1CCC(CC1)C(O)CC)c1ccc(cc1)OC)CCC(C)C
• Canonical SMILES: CCC(C1CCN(CC1)C(=O)CC1(CC(=O)N(C1=O)CCC(C)C)c1ccc(cc1)OC)O
• InChI: InChI=1S/C26H38N2O5/c1-5-22(29)19-11-13-27(14-12-19)23(30)16-26(20-6-8-21(33-4)9-7-20)17-24(31)28(25(26)32)15-10-18(2)3/h6-9,18-19,22,29H,5,10-17H2,1-4H3
• InChIKey: SNVNDVRFVAQWNT-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.955623
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.3987498
• LogD (pH = 7.4): 2.39875
• Log P: 2.39875
• 摩尔折射率: 126.6011 cm^3
• 极化性: 49.498676 Å^3
• 极化表面积: 87.15 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.65
• LOG S: -5.6
• 极化表面积: 87.15 Å^2
• 可自由旋转的化学键: 6