2-(3,5-dimethyl-1H-pyrazol-4-yl)-1-[(1S,5R)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]ethan-1-one

• ChemBase编号: 631347
• 分子式: C17H27N3O
• 平均质量: 289.41578
• 单一同位素质量: 289.2154125
• SMILES: N1(C(=O)Cc2c([nH]nc2C)C)[C@H]2C[C@@](C1)(CC(C2)(C)C)C
• Canonical SMILES: O=C(N1C[C@@]2(C[C@H]1CC(C2)(C)C)C)Cc1c(C)n[nH]c1C
• InChI: InChI=1S/C17H27N3O/c1-11-14(12(2)19-18-11)6-15(21)20-10-17(5)8-13(20)7-16(3,4)9-17/h13H,6-10H2,1-5H3,(H,18,19)/t13-,17-/m1/s1
• InChIKey: XBNQIXIBYGAYHW-CXAGYDPISA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.111212
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.0946488
• LogD (pH = 7.4): 2.0976892
• Log P: 2.097728
• 摩尔折射率: 84.9848 cm^3
• 极化性: 32.505653 Å^3
• 极化表面积: 48.99 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: 1
• Log P: 3.39
• LOG S: -4.21
• 极化表面积: 48.99 Å^2
• 可自由旋转的化学键: 2