4-{2-[1-methyl-2,5-dioxo-3-(4-phenylphenyl)pyrrolidin-3-yl]acetyl}-1,4-diazepane-1-carbaldehyde

• ChemBase编号: 565807
• 分子式: C25H27N3O4
• 平均质量: 433.49958
• 单一同位素质量: 433.20015636
• SMILES: C1(C(=O)N(C(=O)C1)C)(CC(=O)N1CCN(C=O)CCC1)c1ccc(cc1)c1ccccc1
• Canonical SMILES: O=CN1CCCN(CC1)C(=O)CC1(CC(=O)N(C1=O)C)c1ccc(cc1)c1ccccc1
• InChI: InChI=1S/C25H27N3O4/c1-26-22(30)16-25(24(26)32,17-23(31)28-13-5-12-27(18-29)14-15-28)21-10-8-20(9-11-21)19-6-3-2-4-7-19/h2-4,6-11,18H,5,12-17H2,1H3
• InChIKey: YZHRLWSIBSAUMJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{2-[1-methyl-2,5-dioxo-3-(4-phenylphenyl)pyrrolidin-3-yl]acetyl}-1,4-diazepane-1-carbaldehyde
• IUPAC传统名: 4-{2-[1-methyl-2,5-dioxo-3-(4-phenylphenyl)pyrrolidin-3-yl]acetyl}-1,4-diazepane-1-carbaldehyde
• 别名: 4-{[3-(4-biphenylyl)-1-methyl-2,5-dioxo-3-pyrrolidinyl]acetyl}-1,4-diazepane-1-carbaldehyde

理论计算性质

JChem

• Acid pKa: 18.637491
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.96024555
• LogD (pH = 7.4): 0.9602458
• Log P: 0.9602458
• 摩尔折射率: 120.063 cm^3
• 极化性: 47.445908 Å^3
• 极化表面积: 78.0 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.44
• LOG S: -3.31
• 极化表面积: 78.0 Å^2
• 可自由旋转的化学键: 4