3-[2-(4-acetyl-1,4-diazepan-1-yl)-2-oxoethyl]-1-(cyclohexylmethyl)-3-phenylpyrrolidine-2,5-dione

• ChemBase编号: 333016
• 分子式: C26H35N3O4
• 平均质量: 453.5738
• 单一同位素质量: 453.26275662
• SMILES: N1(C(=O)C(CC1=O)(CC(=O)N1CCN(C(=O)C)CCC1)c1ccccc1)CC1CCCCC1
• Canonical SMILES: O=C(N1CCCN(CC1)C(=O)C)CC1(CC(=O)N(C1=O)CC1CCCCC1)c1ccccc1
• InChI: InChI=1S/C26H35N3O4/c1-20(30)27-13-8-14-28(16-15-27)23(31)17-26(22-11-6-3-7-12-22)18-24(32)29(25(26)33)19-21-9-4-2-5-10-21/h3,6-7,11-12,21H,2,4-5,8-10,13-19H2,1H3
• InChIKey: AZUSHHOXVDBKMJ-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]-1-(cyclohexylmethyl)-3-phenylpyrrolidine-2,5-dione
• IUPAC传统名: 3-[2-(4-acetyl-1,4-diazepan-1-yl)-2-oxoethyl]-1-(cyclohexylmethyl)-3-phenylpyrrolidine-2,5-dione
• 别名: 3-[2-(4-acetyl-1,4-diazepan-1-yl)-2-oxoethyl]-1-(cyclohexylmethyl)-3-phenyl-2,5-pyrrolidinedione

理论计算性质

JChem

• Acid pKa: 18.605452
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.4760022
• LogD (pH = 7.4): 1.4760025
• Log P: 1.4760025
• 摩尔折射率: 125.1623 cm^3
• 极化性: 48.68402 Å^3
• 极化表面积: 78.0 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.29
• LOG S: -3.0
• 极化表面积: 78.0 Å^2
• 可自由旋转的化学键: 5