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

• ChemBase编号: 777675
• 分子式: C16H27N3O
• 平均质量: 277.40508
• 单一同位素质量: 277.2154125
• SMILES: c1(c(n(nc1C)CC)C)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(C)nn(c1C)CC
• InChI: InChI=1S/C16H27N3O/c1-5-19-12(3)15(11(2)17-19)10-18-8-13-6-7-14(9-18)16(13)20-4/h13-14,16H,5-10H2,1-4H3/t13-,14+,16+
• InChIKey: HRJZGELZNHMURW-FOLVSLTJSA-N

名称和登记号

名称

• IUPAC标准名: (1R,5S,8S)-3-[(1-ethyl-3,5-dimethyl-1H-pyrazol-4-yl)methyl]-8-methoxy-3-azabicyclo[3.2.1]octane
• IUPAC传统名: (1R,5S,8S)-3-[(1-ethyl-3,5-dimethylpyrazol-4-yl)methyl]-8-methoxy-3-azabicyclo[3.2.1]octane
• 别名: (8-syn)-3-[(1-ethyl-3,5-dimethyl-1H-pyrazol-4-yl)methyl]-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): -1.2924552
• LogD (pH = 7.4): 0.47547585
• Log P: 1.4863493
• 摩尔折射率: 93.5 cm^3
• 极化性: 31.59286 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: 1.76
• LOG S: -1.72
• 极化表面积: 30.29 Å^2
• 可自由旋转的化学键: 4