7-[3-(pyridin-2-yl)azetidine-1-carbonyl]-1,3-diazepane-2,4-dione

• ChemBase编号: 461955
• 分子式: C14H16N4O3
• 平均质量: 288.30184
• 单一同位素质量: 288.12224039
• SMILES: N1(C(=O)C2NC(=O)NC(=O)CC2)CC(C1)c1ncccc1
• Canonical SMILES: O=C1NC(=O)CCC(N1)C(=O)N1CC(C1)c1ccccn1
• InChI: InChI=1S/C14H16N4O3/c19-12-5-4-11(16-14(21)17-12)13(20)18-7-9(8-18)10-3-1-2-6-15-10/h1-3,6,9,11H,4-5,7-8H2,(H2,16,17,19,21)
• InChIKey: AUQFQVDFJKHNSV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-[3-(pyridin-2-yl)azetidine-1-carbonyl]-1,3-diazepane-2,4-dione
• IUPAC传统名: 7-[3-(pyridin-2-yl)azetidine-1-carbonyl]-1,3-diazepane-2,4-dione
• 别名: 7-[(3-pyridin-2-ylazetidin-1-yl)carbonyl]-1,3-diazepane-2,4-dione

理论计算性质

JChem

• Acid pKa: 11.426153
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.0210947
• LogD (pH = 7.4): -0.9885927
• Log P: -0.9881199
• 摩尔折射率: 72.6668 cm^3
• 极化性: 28.25234 Å^3
• 极化表面积: 91.4 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: -1.03
• LOG S: -0.43
• 极化表面积: 91.4 Å^2
• 可自由旋转的化学键: 2