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

• ChemBase编号: 643743
• 分子式: C20H32N4O
• 平均质量: 344.49428
• 单一同位素质量: 344.25761166
• SMILES: c1(nc(ncc1CC)C)N1CCC(N2C[C@@H]3[C@@H]([C@H](C2)CC3)OC)CC1
• Canonical SMILES: CO[C@@H]1[C@H]2CC[C@@H]1CN(C2)C1CCN(CC1)c1nc(C)ncc1CC
• InChI: InChI=1S/C20H32N4O/c1-4-15-11-21-14(2)22-20(15)23-9-7-18(8-10-23)24-12-16-5-6-17(13-24)19(16)25-3/h11,16-19H,4-10,12-13H2,1-3H3/t16-,17+,19+
• InChIKey: DQAWKQROBGKMIP-DZFIZOCASA-N

名称和登记号

名称

• IUPAC标准名: (1R,5S,8S)-3-[1-(5-ethyl-2-methylpyrimidin-4-yl)piperidin-4-yl]-8-methoxy-3-azabicyclo[3.2.1]octane
• IUPAC传统名: (1R,5S,8S)-3-[1-(5-ethyl-2-methylpyrimidin-4-yl)piperidin-4-yl]-8-methoxy-3-azabicyclo[3.2.1]octane
• 别名: (8-syn)-3-[1-(5-ethyl-2-methylpyrimidin-4-yl)piperidin-4-yl]-8-methoxy-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): -1.4121797
• LogD (pH = 7.4): 0.28990844
• Log P: 2.7445521
• 摩尔折射率: 102.6882 cm^3
• 极化性: 39.017067 Å^3
• 极化表面积: 41.49 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: 2.49
• LOG S: -2.83
• 极化表面积: 41.49 Å^2
• 可自由旋转的化学键: 4