3-(1-methyl-1H-pyrazol-5-yl)-1-[(1S,5R)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]propan-1-one

• ChemBase编号: 663892
• 分子式: C17H27N3O
• 平均质量: 289.41578
• 单一同位素质量: 289.2154125
• SMILES: N1([C@H]2C[C@@](C1)(CC(C2)(C)C)C)C(=O)CCc1n(ncc1)C
• Canonical SMILES: O=C(N1C[C@@]2(C[C@H]1CC(C2)(C)C)C)CCc1ccnn1C
• InChI: InChI=1S/C17H27N3O/c1-16(2)9-14-10-17(3,11-16)12-20(14)15(21)6-5-13-7-8-18-19(13)4/h7-8,14H,5-6,9-12H2,1-4H3/t14-,17-/m1/s1
• InChIKey: YZTDONOMZFOFRA-RHSMWYFYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(1-methyl-1H-pyrazol-5-yl)-1-[(1S,5R)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]propan-1-one
• IUPAC传统名: 3-(2-methylpyrazol-3-yl)-1-[(1S,5R)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]propan-1-one
• 别名: (1S*,5R*)-1,3,3-trimethyl-6-[3-(1-methyl-1H-pyrazol-5-yl)propanoyl]-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): 2.0990152
• LogD (pH = 7.4): 2.0991335
• Log P: 2.099135
• 摩尔折射率: 95.0921 cm^3
• 极化性: 32.585396 Å^3
• 极化表面积: 38.13 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 0
• Log P: 2.83
• LOG S: -3.73
• 极化表面积: 38.13 Å^2
• 可自由旋转的化学键: 3