1-{2-[(1S,6R)-4-oxo-3,9-diazabicyclo[4.2.1]nonane-9-carbonyl]phenyl}-1,3-diazinane-2,4-dione

• ChemBase编号: 336013
• 分子式: C18H20N4O4
• 平均质量: 356.3758
• 单一同位素质量: 356.14845514
• SMILES: C(=O)(N1[C@H]2CC(=O)NC[C@@H]1CC2)c1c(N2C(=O)NC(=O)CC2)cccc1
• Canonical SMILES: O=C1NC[C@H]2N([C@@H](C1)CC2)C(=O)c1ccccc1N1CCC(=O)NC1=O
• InChI: InChI=1S/C18H20N4O4/c23-15-7-8-21(18(26)20-15)14-4-2-1-3-13(14)17(25)22-11-5-6-12(22)10-19-16(24)9-11/h1-4,11-12H,5-10H2,(H,19,24)(H,20,23,26)/t11-,12+/m1/s1
• InChIKey: WJIZLXDMXPYFGX-NEPJUHHUSA-N

名称和登记号

名称

• IUPAC标准名: 1-{2-[(1S,6R)-4-oxo-3,9-diazabicyclo[4.2.1]nonane-9-carbonyl]phenyl}-1,3-diazinane-2,4-dione
• IUPAC传统名: 1-{2-[(1S,6R)-4-oxo-3,9-diazabicyclo[4.2.1]nonane-9-carbonyl]phenyl}-1,3-diazinane-2,4-dione
• 别名: 1-(2-{[(1S*,6R*)-4-oxo-3,9-diazabicyclo[4.2.1]non-9-yl]carbonyl}phenyl)dihydropyrimidine-2,4(1H,3H)-dione

理论计算性质

JChem

• Acid pKa: 11.123504
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.54804575
• LogD (pH = 7.4): -0.54812574
• Log P: -0.5480446
• 摩尔折射率: 91.7069 cm^3
• 极化性: 34.945942 Å^3
• 极化表面积: 98.82 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: -0.6
• LOG S: -2.6
• 极化表面积: 98.82 Å^2
• 可自由旋转的化学键: 2