1-{2-oxo-2-[(1S,5R)-3-(pyrazine-2-carbonyl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]ethyl}-1,2-dihydropyrimidin-2-one

• ChemBase编号: 846743
• 分子式: C18H20N6O3
• 平均质量: 368.3898
• 单一同位素质量: 368.15968853
• SMILES: N1(C(=O)c2nccnc2)C[C@@H]2N(C(=O)Cn3c(=O)nccc3)C[C@H](C1)CC2
• Canonical SMILES: O=C(N1C[C@H]2CC[C@@H]1CN(C2)C(=O)c1nccnc1)Cn1cccnc1=O
• InChI: InChI=1S/C18H20N6O3/c25-16(12-22-7-1-4-21-18(22)27)24-10-13-2-3-14(24)11-23(9-13)17(26)15-8-19-5-6-20-15/h1,4-8,13-14H,2-3,9-12H2/t13-,14+/m0/s1
• InChIKey: MDNMTEFXYNJQDX-UONOGXRCSA-N

名称和登记号

名称

• IUPAC标准名: 1-{2-oxo-2-[(1S,5R)-3-(pyrazine-2-carbonyl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]ethyl}-1,2-dihydropyrimidin-2-one
• IUPAC传统名: 1-{2-oxo-2-[(1S,5R)-3-(pyrazine-2-carbonyl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]ethyl}pyrimidin-2-one
• 别名: 1-{2-oxo-2-[(1S*,5R*)-3-(2-pyrazinylcarbonyl)-3,6-diazabicyclo[3.2.2]non-6-yl]ethyl}-2(1H)-pyrimidinone

理论计算性质

JChem

• Acid pKa: 16.18809
• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): -1.8555579
• LogD (pH = 7.4): -1.8555576
• Log P: -1.8555576
• 摩尔折射率: 95.8031 cm^3
• 极化性: 36.135616 Å^3
• 极化表面积: 99.07 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: -1.83
• LOG S: -1.63
• 极化表面积: 101.29 Å^2
• 可自由旋转的化学键: 3