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

• ChemBase编号: 404565
• 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)N1CCC(CC1)COC)c1ccc(cc1)c1ccccc1)C1CC1
• Canonical SMILES: COCC1CCN(CC1)C(=O)CC1(CC(=O)N(C1=O)C1CC1)c1ccc(cc1)c1ccccc1
• InChI: InChI=1S/C28H32N2O4/c1-34-19-20-13-15-29(16-14-20)25(31)17-28(18-26(32)30(27(28)33)24-11-12-24)23-9-7-22(8-10-23)21-5-3-2-4-6-21/h2-10,20,24H,11-19H2,1H3
• InChIKey: OIDUEDVLRIJKRL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 18.578106
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.7623222
• LogD (pH = 7.4): 2.7623222
• Log P: 2.7623222
• 摩尔折射率: 129.8715 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: 2.63
• LOG S: -6.0
• 极化表面积: 66.92 Å^2
• 可自由旋转的化学键: 6