4-{2-[1-(2H-1,3-benzodioxol-5-ylmethyl)-2,5-dioxo-3-phenylpyrrolidin-3-yl]acetyl}-1,4-diazepane-1-carbaldehyde

• ChemBase编号: 403818
• 分子式: C26H27N3O6
• 平均质量: 477.50908
• 单一同位素质量: 477.1899856
• SMILES: N1(C(=O)C(CC1=O)(CC(=O)N1CCN(C=O)CCC1)c1ccccc1)Cc1cc2c(OCO2)cc1
• Canonical SMILES: O=CN1CCCN(CC1)C(=O)CC1(CC(=O)N(C1=O)Cc1ccc2c(c1)OCO2)c1ccccc1
• InChI: InChI=1S/C26H27N3O6/c30-17-27-9-4-10-28(12-11-27)23(31)14-26(20-5-2-1-3-6-20)15-24(32)29(25(26)33)16-19-7-8-21-22(13-19)35-18-34-21/h1-3,5-8,13,17H,4,9-12,14-16,18H2
• InChIKey: NBTKAMAXPGSBDI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{2-[1-(2H-1,3-benzodioxol-5-ylmethyl)-2,5-dioxo-3-phenylpyrrolidin-3-yl]acetyl}-1,4-diazepane-1-carbaldehyde
• IUPAC传统名: 4-{2-[1-(2H-1,3-benzodioxol-5-ylmethyl)-2,5-dioxo-3-phenylpyrrolidin-3-yl]acetyl}-1,4-diazepane-1-carbaldehyde
• 别名: 4-{[1-(1,3-benzodioxol-5-ylmethyl)-2,5-dioxo-3-phenyl-3-pyrrolidinyl]acetyl}-1,4-diazepane-1-carbaldehyde

理论计算性质

JChem

• Acid pKa: 18.566658
• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 0.6607268
• LogD (pH = 7.4): 0.660727
• Log P: 0.660727
• 摩尔折射率: 125.3063 cm^3
• 极化性: 48.62013 Å^3
• 极化表面积: 96.46 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: 6
• 质子供体: 0
• Log P: 1.03
• LOG S: -1.8
• 极化表面积: 96.46 Å^2
• 可自由旋转的化学键: 5