2-(phenoxymethyl)-5-[(1S,5R)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octane-6-carbonyl]pyrimidin-4-ol

• ChemBase编号: 776088
• 分子式: C22H27N3O3
• 平均质量: 381.46808
• 单一同位素质量: 381.20524174
• SMILES: N1(C(=O)c2c(nc(nc2)COc2ccccc2)O)[C@H]2C[C@@](C1)(CC(C2)(C)C)C
• Canonical SMILES: O=C(c1cnc(nc1O)COc1ccccc1)N1C[C@@]2(C[C@H]1CC(C2)(C)C)C
• InChI: InChI=1S/C22H27N3O3/c1-21(2)9-15-10-22(3,13-21)14-25(15)20(27)17-11-23-18(24-19(17)26)12-28-16-7-5-4-6-8-16/h4-8,11,15H,9-10,12-14H2,1-3H3,(H,23,24,26)/t15-,22-/m1/s1
• InChIKey: OEJJDFKEONYRML-IVZQSRNASA-N

名称和登记号

名称

• IUPAC标准名: 2-(phenoxymethyl)-5-[(1S,5R)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octane-6-carbonyl]pyrimidin-4-ol
• IUPAC传统名: 2-(phenoxymethyl)-5-[(1S,5R)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octane-6-carbonyl]pyrimidin-4-ol
• 别名: 2-(phenoxymethyl)-5-{[(1S*,5R*)-1,3,3-trimethyl-6-azabicyclo[3.2.1]oct-6-yl]carbonyl}pyrimidin-4-ol

理论计算性质

JChem

• Acid pKa: 10.563466
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 4.58114
• LogD (pH = 7.4): 4.5808544
• Log P: 4.581144
• 摩尔折射率: 107.05 cm^3
• 极化性: 41.057507 Å^3
• 极化表面积: 75.55 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 3.21
• LOG S: -4.72
• 极化表面积: 75.55 Å^2
• 可自由旋转的化学键: 4