(1S,5R)-6-[(1,4-dimethyl-1H-pyrazol-5-yl)methyl]-1,3,3-trimethyl-6-azabicyclo[3.2.1]octane

• ChemBase编号: 533134
• 分子式: C16H27N3
• 平均质量: 261.40568
• 单一同位素质量: 261.22049788
• SMILES: c1(n(ncc1C)C)CN1[C@H]2C[C@@](C1)(CC(C2)(C)C)C
• Canonical SMILES: Cc1cnn(c1CN1C[C@@]2(C[C@H]1CC(C2)(C)C)C)C
• InChI: InChI=1S/C16H27N3/c1-12-8-17-18(5)14(12)9-19-11-16(4)7-13(19)6-15(2,3)10-16/h8,13H,6-7,9-11H2,1-5H3/t13-,16-/m1/s1
• InChIKey: REISAAWNBLCKGB-CZUORRHYSA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-6-[(1,4-dimethyl-1H-pyrazol-5-yl)methyl]-1,3,3-trimethyl-6-azabicyclo[3.2.1]octane
• IUPAC传统名: (1S,5R)-6-[(2,4-dimethylpyrazol-3-yl)methyl]-1,3,3-trimethyl-6-azabicyclo[3.2.1]octane
• 别名: (1S*,5R*)-6-[(1,4-dimethyl-1H-pyrazol-5-yl)methyl]-1,3,3-trimethyl-6-azabicyclo[3.2.1]octane

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): -0.39419413
• LogD (pH = 7.4): 0.90242517
• Log P: 2.987134
• 摩尔折射率: 90.9978 cm^3
• 极化性: 30.995249 Å^3
• 极化表面积: 21.06 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 0
• Log P: 3.09
• LOG S: -2.74
• 极化表面积: 21.06 Å^2
• 可自由旋转的化学键: 2