(1R,5S,8S)-3-(5,6-dimethylpyrimidin-4-yl)-8-methoxy-3-azabicyclo[3.2.1]octane

• ChemBase编号: 365229
• 分子式: C14H21N3O
• 平均质量: 247.33604
• 单一同位素质量: 247.16846231
• SMILES: N1(c2c(c(ncn2)C)C)C[C@@H]2[C@@H]([C@H](C1)CC2)OC
• Canonical SMILES: CO[C@@H]1[C@H]2CC[C@@H]1CN(C2)c1ncnc(c1C)C
• InChI: InChI=1S/C14H21N3O/c1-9-10(2)15-8-16-14(9)17-6-11-4-5-12(7-17)13(11)18-3/h8,11-13H,4-7H2,1-3H3/t11-,12+,13+
• InChIKey: QCAJJVYJLIHGMZ-ITGUQSILSA-N

名称和登记号

名称

• IUPAC标准名: (1R,5S,8S)-3-(5,6-dimethylpyrimidin-4-yl)-8-methoxy-3-azabicyclo[3.2.1]octane
• IUPAC传统名: (1R,5S,8S)-3-(5,6-dimethylpyrimidin-4-yl)-8-methoxy-3-azabicyclo[3.2.1]octane
• 别名: (8-syn)-3-(5,6-dimethylpyrimidin-4-yl)-8-methoxy-3-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): 1.381755
• LogD (pH = 7.4): 1.842308
• Log P: 1.8531357
• 摩尔折射率: 72.6032 cm^3
• 极化性: 27.170372 Å^3
• 极化表面积: 38.25 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: 3
• 质子供体: 0
• Log P: 1.54
• LOG S: -2.81
• 极化表面积: 38.25 Å^2
• 可自由旋转的化学键: 2