(1R,5S,8S)-3-[(5-chloro-3-ethyl-1-methyl-1H-pyrazol-4-yl)methyl]-8-methoxy-3-azabicyclo[3.2.1]octane

• ChemBase编号: 792381
• 分子式: C15H24ClN3O
• 平均质量: 297.82356
• 单一同位素质量: 297.16079008
• SMILES: c1(c(n(nc1CC)C)Cl)CN1C[C@@H]2[C@@H]([C@H](C1)CC2)OC
• Canonical SMILES: CO[C@@H]1[C@H]2CC[C@@H]1CN(C2)Cc1c(CC)nn(c1Cl)C
• InChI: InChI=1S/C15H24ClN3O/c1-4-13-12(15(16)18(2)17-13)9-19-7-10-5-6-11(8-19)14(10)20-3/h10-11,14H,4-9H2,1-3H3/t10-,11+,14+
• InChIKey: XWBYZPJHYQOTNH-YABSGUDNSA-N

名称和登记号

名称

• IUPAC标准名: (1R,5S,8S)-3-[(5-chloro-3-ethyl-1-methyl-1H-pyrazol-4-yl)methyl]-8-methoxy-3-azabicyclo[3.2.1]octane
• IUPAC传统名: (1R,5S,8S)-3-[(5-chloro-3-ethyl-1-methylpyrazol-4-yl)methyl]-8-methoxy-3-azabicyclo[3.2.1]octane
• 别名: (8-syn)-3-[(5-chloro-3-ethyl-1-methyl-1H-pyrazol-4-yl)methyl]-8-methoxy-3-azabicyclo[3.2.1]octane

理论计算性质

Provided by Chembridge

• LOG S: -2.24
• 极化表面积: 30.29 Å^2
• 可自由旋转的化学键: 4
• 质子受体: 3
• 质子供体: 0
• Log P: 2.2

JChem

• 摩尔折射率: 93.0345 cm^3
• 极化性: 31.746391 Å^3
• 极化表面积: 30.29 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.70253444
• LogD (pH = 7.4): 1.0716548
• Log P: 1.9495713