1-cyclopentyl-3-(2-methoxyphenyl)-3-[2-oxo-2-(4-phenylazepan-1-yl)ethyl]pyrrolidine-2,5-dione

• ChemBase编号: 777849
• 分子式: C30H36N2O4
• 平均质量: 488.61784
• 单一同位素质量: 488.26750764
• SMILES: C1(C(=O)N(C(=O)C1)C1CCCC1)(CC(=O)N1CCC(c2ccccc2)CCC1)c1c(OC)cccc1
• Canonical SMILES: COc1ccccc1C1(CC(=O)N2CCCC(CC2)c2ccccc2)CC(=O)N(C1=O)C1CCCC1
• InChI: InChI=1S/C30H36N2O4/c1-36-26-16-8-7-15-25(26)30(21-28(34)32(29(30)35)24-13-5-6-14-24)20-27(33)31-18-9-12-23(17-19-31)22-10-3-2-4-11-22/h2-4,7-8,10-11,15-16,23-24H,5-6,9,12-14,17-21H2,1H3
• InChIKey: ANDNODHGESWQDG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-cyclopentyl-3-(2-methoxyphenyl)-3-[2-oxo-2-(4-phenylazepan-1-yl)ethyl]pyrrolidine-2,5-dione
• IUPAC传统名: 1-cyclopentyl-3-(2-methoxyphenyl)-3-[2-oxo-2-(4-phenylazepan-1-yl)ethyl]pyrrolidine-2,5-dione
• 别名: 1-cyclopentyl-3-(2-methoxyphenyl)-3-[2-oxo-2-(4-phenyl-1-azepanyl)ethyl]-2,5-pyrrolidinedione

理论计算性质

JChem

• Acid pKa: 18.493382
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 4.140534
• LogD (pH = 7.4): 4.140534
• Log P: 4.140534
• 摩尔折射率: 138.4936 cm^3
• 极化性: 54.046288 Å^3
• 极化表面积: 66.92 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 4.64
• LOG S: -6.71
• 极化表面积: 66.92 Å^2
• 可自由旋转的化学键: 5