1-{2-[(1R,3S,5S)-3-hydroxy-8-azabicyclo[3.2.1]octane-8-carbonyl]phenyl}-1,3-diazinane-2,4-dione

• ChemBase编号: 318991
• 分子式: C18H21N3O4
• 平均质量: 343.37704
• 单一同位素质量: 343.15320617
• SMILES: C(=O)(N1[C@H]2C[C@@H](C[C@@H]1CC2)O)c1c(N2C(=O)NC(=O)CC2)cccc1
• Canonical SMILES: O[C@@H]1C[C@@H]2CC[C@H](C1)N2C(=O)c1ccccc1N1CCC(=O)NC1=O
• InChI: InChI=1S/C18H21N3O4/c22-13-9-11-5-6-12(10-13)21(11)17(24)14-3-1-2-4-15(14)20-8-7-16(23)19-18(20)25/h1-4,11-13,22H,5-10H2,(H,19,23,25)/t11-,12+,13+
• InChIKey: WIQUGYFDWGFHRM-ITGUQSILSA-N

名称和登记号

名称

• IUPAC标准名: 1-{2-[(1R,3S,5S)-3-hydroxy-8-azabicyclo[3.2.1]octane-8-carbonyl]phenyl}-1,3-diazinane-2,4-dione
• IUPAC传统名: 1-{2-[(1R,3S,5S)-3-hydroxy-8-azabicyclo[3.2.1]octane-8-carbonyl]phenyl}-1,3-diazinane-2,4-dione
• 别名: 1-(2-{[(3-endo)-3-hydroxy-8-azabicyclo[3.2.1]oct-8-yl]carbonyl}phenyl)dihydropyrimidine-2,4(1H,3H)-dione

理论计算性质

JChem

• Acid pKa: 11.123971
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.19019073
• LogD (pH = 7.4): -0.19027065
• Log P: -0.19018959
• 摩尔折射率: 89.8973 cm^3
• 极化性: 34.328156 Å^3
• 极化表面积: 89.95 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: -1.09
• LOG S: -2.08
• 极化表面积: 89.95 Å^2
• 可自由旋转的化学键: 2