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

• ChemBase编号: 346839
• 分子式: C20H27N3O
• 平均质量: 325.44788
• 单一同位素质量: 325.2154125
• SMILES: n1(nc(cc1C)C)c1cc(CN2C[C@@H]3[C@@H]([C@H](C2)CC3)OC)ccc1
• Canonical SMILES: CO[C@@H]1[C@H]2CC[C@@H]1CN(C2)Cc1cccc(c1)n1nc(cc1C)C
• InChI: InChI=1S/C20H27N3O/c1-14-9-15(2)23(21-14)19-6-4-5-16(10-19)11-22-12-17-7-8-18(13-22)20(17)24-3/h4-6,9-10,17-18,20H,7-8,11-13H2,1-3H3/t17-,18+,20+
• InChIKey: KRNFYLFBDAZVAQ-RUYXUALKSA-N

名称和登记号

名称

• IUPAC标准名: (1R,5S,8S)-3-{[3-(3,5-dimethyl-1H-pyrazol-1-yl)phenyl]methyl}-8-methoxy-3-azabicyclo[3.2.1]octane
• IUPAC传统名: (1R,5S,8S)-3-{[3-(3,5-dimethylpyrazol-1-yl)phenyl]methyl}-8-methoxy-3-azabicyclo[3.2.1]octane
• 别名: (8-syn)-3-[3-(3,5-dimethyl-1H-pyrazol-1-yl)benzyl]-8-methoxy-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): -0.08003742
• LogD (pH = 7.4): 1.6742991
• Log P: 2.7875
• 摩尔折射率: 98.2097 cm^3
• 极化性: 38.283504 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: 3.18
• LOG S: -3.28
• 极化表面积: 30.29 Å^2
• 可自由旋转的化学键: 4