2-(2H-indazol-2-yl)-1-[(1R,6S)-9-methyl-3,9-diazabicyclo[4.2.1]nonan-3-yl]ethan-1-one

• ChemBase编号: 664625
• 分子式: C17H22N4O
• 平均质量: 298.38278
• 单一同位素质量: 298.17936134
• SMILES: n1(nc2c(c1)cccc2)CC(=O)N1C[C@@H]2N([C@H](CC1)CC2)C
• Canonical SMILES: CN1[C@H]2CC[C@@H]1CN(CC2)C(=O)Cn1cc2c(n1)cccc2
• InChI: InChI=1S/C17H22N4O/c1-19-14-6-7-15(19)11-20(9-8-14)17(22)12-21-10-13-4-2-3-5-16(13)18-21/h2-5,10,14-15H,6-9,11-12H2,1H3/t14-,15+/m0/s1
• InChIKey: UAJIMPRVMZSODV-LSDHHAIUSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2H-indazol-2-yl)-1-[(1R,6S)-9-methyl-3,9-diazabicyclo[4.2.1]nonan-3-yl]ethan-1-one
• IUPAC传统名: 2-(indazol-2-yl)-1-[(1R,6S)-9-methyl-3,9-diazabicyclo[4.2.1]nonan-3-yl]ethanone
• 别名: 2-{2-[(1R*,6S*)-9-methyl-3,9-diazabicyclo[4.2.1]non-3-yl]-2-oxoethyl}-2H-indazole

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -1.7863853
• LogD (pH = 7.4): -0.12643424
• Log P: 1.3272367
• 摩尔折射率: 96.5367 cm^3
• 极化性: 34.34847 Å^3
• 极化表面积: 41.37 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: 3
• 质子供体: 0
• Log P: 2.16
• LOG S: -3.22
• 极化表面积: 41.37 Å^2
• 可自由旋转的化学键: 2