1-{2-oxo-2-[(1S,5R)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]ethyl}-1,2-dihydropyrimidin-2-one

• ChemBase编号: 476529
• 分子式: C16H23N3O2
• 平均质量: 289.37272
• 单一同位素质量: 289.17902699
• SMILES: N1(C(=O)Cn2c(=O)nccc2)[C@H]2C[C@@](C1)(CC(C2)(C)C)C
• Canonical SMILES: O=C(N1C[C@@]2(C[C@H]1CC(C2)(C)C)C)Cn1cccnc1=O
• InChI: InChI=1S/C16H23N3O2/c1-15(2)7-12-8-16(3,10-15)11-19(12)13(20)9-18-6-4-5-17-14(18)21/h4-6,12H,7-11H2,1-3H3/t12-,16-/m1/s1
• InChIKey: YHPOCJIRQXEGBD-MLGOLLRUSA-N

名称和登记号

名称

• IUPAC标准名: 1-{2-oxo-2-[(1S,5R)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]ethyl}-1,2-dihydropyrimidin-2-one
• IUPAC传统名: 1-{2-oxo-2-[(1S,5R)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]ethyl}pyrimidin-2-one
• 别名: 1-{2-oxo-2-[(1S*,5R*)-1,3,3-trimethyl-6-azabicyclo[3.2.1]oct-6-yl]ethyl}pyrimidin-2(1H)-one

理论计算性质

Provided by Chembridge

• 极化表面积: 55.2 Å^2
• 可自由旋转的化学键: 2
• 质子受体: 3
• 质子供体: 0
• Log P: 1.86
• LOG S: -2.9

JChem

• 可自由旋转的化学键: 2
• 里宾斯基五规则: true
• Acid pKa: 16.198393
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.906871
• LogD (pH = 7.4): 0.9068713
• Log P: 0.9068713
• 摩尔折射率: 80.2507 cm^3
• 极化性: 30.92751 Å^3
• 极化表面积: 52.98 Å^2