(1R,5S,8R)-8-methoxy-3-{[2-(pyridin-2-yl)pyrimidin-5-yl]methyl}-3-azabicyclo[3.2.1]octane

• ChemBase编号: 675896
• 分子式: C18H22N4O
• 平均质量: 310.39348
• 单一同位素质量: 310.17936134
• SMILES: N1(C[C@H]2[C@H]([C@@H](C1)CC2)OC)Cc1cnc(nc1)c1ncccc1
• Canonical SMILES: CO[C@@H]1[C@H]2CC[C@@H]1CN(C2)Cc1cnc(nc1)c1ccccn1
• InChI: InChI=1S/C18H22N4O/c1-23-17-14-5-6-15(17)12-22(11-14)10-13-8-20-18(21-9-13)16-4-2-3-7-19-16/h2-4,7-9,14-15,17H,5-6,10-12H2,1H3/t14-,15+,17+
• InChIKey: RVYIYZFXIOQGNR-QLPKVWCKSA-N

名称和登记号

名称

• IUPAC标准名: (1R,5S,8R)-8-methoxy-3-{[2-(pyridin-2-yl)pyrimidin-5-yl]methyl}-3-azabicyclo[3.2.1]octane
• IUPAC传统名: (1R,5S,8R)-8-methoxy-3-{[2-(pyridin-2-yl)pyrimidin-5-yl]methyl}-3-azabicyclo[3.2.1]octane
• 别名: (8-syn)-8-methoxy-3-[(2-pyridin-2-ylpyrimidin-5-yl)methyl]-3-azabicyclo[3.2.1]octane

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.9750821
• LogD (pH = 7.4): 0.80952924
• Log P: 1.8902301
• 摩尔折射率: 99.6533 cm^3
• 极化性: 35.26405 Å^3
• 极化表面积: 51.14 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: 0
• Log P: 1.38
• LOG S: -1.63
• 极化表面积: 51.14 Å^2
• 可自由旋转的化学键: 4