1-cyclopropyl-3-{2-[2-(methoxymethyl)piperidin-1-yl]-2-oxoethyl}-3-(4-phenylphenyl)pyrrolidine-2,5-dione

• ChemBase编号: 386077
• 分子式: C28H32N2O4
• 平均质量: 460.56468
• 单一同位素质量: 460.23620751
• SMILES: N1(C(=O)C(CC1=O)(CC(=O)N1C(COC)CCCC1)c1ccc(cc1)c1ccccc1)C1CC1
• Canonical SMILES: COCC1CCCCN1C(=O)CC1(CC(=O)N(C1=O)C1CC1)c1ccc(cc1)c1ccccc1
• InChI: InChI=1S/C28H32N2O4/c1-34-19-24-9-5-6-16-29(24)25(31)17-28(18-26(32)30(27(28)33)23-14-15-23)22-12-10-21(11-13-22)20-7-3-2-4-8-20/h2-4,7-8,10-13,23-24H,5-6,9,14-19H2,1H3
• InChIKey: LTANQYLWQYVOBB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 18.578098
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.203693
• LogD (pH = 7.4): 3.2036932
• Log P: 3.2036932
• 摩尔折射率: 129.4337 cm^3
• 极化性: 51.729527 Å^3
• 极化表面积: 66.92 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 3.88
• LOG S: -5.15
• 极化表面积: 66.92 Å^2
• 可自由旋转的化学键: 6