(1S,5R)-1,3,3-trimethyl-6-[2-(pyridin-3-yl)pyrimidine-5-carbonyl]-6-azabicyclo[3.2.1]octane

• ChemBase编号: 743050
• 分子式: C20H24N4O
• 平均质量: 336.43076
• 单一同位素质量: 336.19501141
• SMILES: N1(C(=O)c2cnc(nc2)c2cnccc2)[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)c1cnc(nc1)c1cccnc1
• InChI: InChI=1S/C20H24N4O/c1-19(2)7-16-8-20(3,12-19)13-24(16)18(25)15-10-22-17(23-11-15)14-5-4-6-21-9-14/h4-6,9-11,16H,7-8,12-13H2,1-3H3/t16-,20-/m1/s1
• InChIKey: ZJYBGCVOEBYKBG-OXQOHEQNSA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-1,3,3-trimethyl-6-[2-(pyridin-3-yl)pyrimidine-5-carbonyl]-6-azabicyclo[3.2.1]octane
• IUPAC传统名: (1S,5R)-1,3,3-trimethyl-6-[2-(pyridin-3-yl)pyrimidine-5-carbonyl]-6-azabicyclo[3.2.1]octane
• 别名: (1S*,5R*)-1,3,3-trimethyl-6-[(2-pyridin-3-ylpyrimidin-5-yl)carbonyl]-6-azabicyclo[3.2.1]octane

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.697338
• LogD (pH = 7.4): 2.7055466
• Log P: 2.7056525
• 摩尔折射率: 107.4233 cm^3
• 极化性: 37.716373 Å^3
• 极化表面积: 58.98 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: 0
• Log P: 2.39
• LOG S: -3.69
• 极化表面积: 58.98 Å^2
• 可自由旋转的化学键: 2