3-[2-(4-acetyl-1,4-diazepan-1-yl)-2-oxoethyl]-3-(4-methoxyphenyl)-1-(3-methylbutyl)pyrrolidine-2,5-dione

• ChemBase编号: 329168
• 分子式: C25H35N3O5
• 平均质量: 457.5625
• 单一同位素质量: 457.25767124
• SMILES: N1(C(=O)C(CC1=O)(CC(=O)N1CCN(C(=O)C)CCC1)c1ccc(cc1)OC)CCC(C)C
• Canonical SMILES: COc1ccc(cc1)C1(CC(=O)N2CCCN(CC2)C(=O)C)CC(=O)N(C1=O)CCC(C)C
• InChI: InChI=1S/C25H35N3O5/c1-18(2)10-13-28-23(31)17-25(24(28)32,20-6-8-21(33-4)9-7-20)16-22(30)27-12-5-11-26(14-15-27)19(3)29/h6-9,18H,5,10-17H2,1-4H3
• InChIKey: FRBAYRCFCMYTOK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[2-(4-acetyl-1,4-diazepan-1-yl)-2-oxoethyl]-3-(4-methoxyphenyl)-1-(3-methylbutyl)pyrrolidine-2,5-dione
• IUPAC传统名: 3-[2-(4-acetyl-1,4-diazepan-1-yl)-2-oxoethyl]-3-(4-methoxyphenyl)-1-(3-methylbutyl)pyrrolidine-2,5-dione
• 别名: 3-[2-(4-acetyl-1,4-diazepan-1-yl)-2-oxoethyl]-3-(4-methoxyphenyl)-1-(3-methylbutyl)-2,5-pyrrolidinedione

理论计算性质

JChem

• Acid pKa: 18.60763
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.8149658
• LogD (pH = 7.4): 0.81496596
• Log P: 0.81496596
• 摩尔折射率: 124.3027 cm^3
• 极化性: 48.264523 Å^3
• 极化表面积: 87.23 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: 5
• 质子供体: 0
• Log P: 1.54
• LOG S: -2.79
• 极化表面积: 87.23 Å^2
• 可自由旋转的化学键: 5