(1R,5S,8S)-8-methoxy-3-[1-(6-methyl-2-propylpyrimidin-4-yl)piperidin-4-yl]-3-azabicyclo[3.2.1]octane

• ChemBase编号: 445742
• 分子式: C21H34N4O
• 平均质量: 358.52086
• 单一同位素质量: 358.27326173
• SMILES: c1(nc(nc(c1)C)CCC)N1CCC(N2C[C@@H]3[C@@H]([C@H](C2)CC3)OC)CC1
• Canonical SMILES: CCCc1nc(cc(n1)C)N1CCC(CC1)N1C[C@@H]2CC[C@H](C1)[C@@H]2OC
• InChI: InChI=1S/C21H34N4O/c1-4-5-19-22-15(2)12-20(23-19)24-10-8-18(9-11-24)25-13-16-6-7-17(14-25)21(16)26-3/h12,16-18,21H,4-11,13-14H2,1-3H3/t16-,17+,21+
• InChIKey: KVTONHASHHTVAY-LFUKPOHLSA-N

名称和登记号

名称

• IUPAC标准名: (1R,5S,8S)-8-methoxy-3-[1-(6-methyl-2-propylpyrimidin-4-yl)piperidin-4-yl]-3-azabicyclo[3.2.1]octane
• IUPAC传统名: (1R,5S,8S)-8-methoxy-3-[1-(6-methyl-2-propylpyrimidin-4-yl)piperidin-4-yl]-3-azabicyclo[3.2.1]octane
• 别名: (8-syn)-8-methoxy-3-[1-(6-methyl-2-propylpyrimidin-4-yl)piperidin-4-yl]-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): -1.6793351
• LogD (pH = 7.4): 0.5695018
• Log P: 3.094443
• 摩尔折射率: 106.8654 cm^3
• 极化性: 40.857956 Å^3
• 极化表面积: 41.49 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 3.02
• LOG S: -3.38
• 极化表面积: 41.49 Å^2
• 可自由旋转的化学键: 5