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

• ChemBase编号: 315815
• 分子式: C19H25N3O
• 平均质量: 311.4213
• 单一同位素质量: 311.19976244
• SMILES: c1(c(nn(c1)C)c1ccccc1)CN1C[C@@H]2[C@@H]([C@H](C1)CC2)OC
• Canonical SMILES: CO[C@@H]1[C@H]2CC[C@@H]1CN(C2)Cc1cn(nc1c1ccccc1)C
• InChI: InChI=1S/C19H25N3O/c1-21-10-17(18(20-21)14-6-4-3-5-7-14)13-22-11-15-8-9-16(12-22)19(15)23-2/h3-7,10,15-16,19H,8-9,11-13H2,1-2H3/t15-,16+,19+
• InChIKey: GGIWQBCHWVUNST-MNZLEMJZSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.1105775
• LogD (pH = 7.4): 1.8821895
• Log P: 2.8316855
• 摩尔折射率: 103.7744 cm^3
• 极化性: 37.216904 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

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.22
• LOG S: -2.36
• 极化表面积: 30.29 Å^2
• 可自由旋转的化学键: 4