(1R,5S,8R)-3-[(2-cyclohexylpyrimidin-5-yl)methyl]-8-methoxy-3-azabicyclo[3.2.1]octane

• ChemBase编号: 412243
• 分子式: C19H29N3O
• 平均质量: 315.45306
• 单一同位素质量: 315.23106256
• SMILES: N1(C[C@H]2[C@H]([C@@H](C1)CC2)OC)Cc1cnc(nc1)C1CCCCC1
• Canonical SMILES: CO[C@@H]1[C@H]2CC[C@@H]1CN(C2)Cc1cnc(nc1)C1CCCCC1
• InChI: InChI=1S/C19H29N3O/c1-23-18-16-7-8-17(18)13-22(12-16)11-14-9-20-19(21-10-14)15-5-3-2-4-6-15/h9-10,15-18H,2-8,11-13H2,1H3/t16-,17+,18+
• InChIKey: ZVELSHHXAOPAPN-PIIMJCKOSA-N

名称和登记号

名称

• IUPAC标准名: (1R,5S,8R)-3-[(2-cyclohexylpyrimidin-5-yl)methyl]-8-methoxy-3-azabicyclo[3.2.1]octane
• IUPAC传统名: (1R,5S,8R)-3-[(2-cyclohexylpyrimidin-5-yl)methyl]-8-methoxy-3-azabicyclo[3.2.1]octane
• 别名: (8-syn)-3-[(2-cyclohexylpyrimidin-5-yl)methyl]-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): 0.045732524
• LogD (pH = 7.4): 1.8338189
• Log P: 2.8694592
• 摩尔折射率: 92.5977 cm^3
• 极化性: 36.11472 Å^3
• 极化表面积: 38.25 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: 4
• 质子供体: 0
• Log P: 2.15
• LOG S: -2.33
• 极化表面积: 38.25 Å^2
• 可自由旋转的化学键: 4