(1R,5S)-3-(1H-indazole-3-carbonyl)-6-methyl-3,6-diazabicyclo[3.2.2]nonan-7-one

• ChemBase编号: 654326
• 分子式: C16H18N4O2
• 平均质量: 298.33972
• 单一同位素质量: 298.14297584
• SMILES: c1(n[nH]c2c1cccc2)C(=O)N1C[C@@H]2C(=O)N([C@H](C1)CC2)C
• Canonical SMILES: CN1[C@H]2CC[C@@H](C1=O)CN(C2)C(=O)c1n[nH]c2c1cccc2
• InChI: InChI=1S/C16H18N4O2/c1-19-11-7-6-10(15(19)21)8-20(9-11)16(22)14-12-4-2-3-5-13(12)17-18-14/h2-5,10-11H,6-9H2,1H3,(H,17,18)/t10-,11+/m1/s1
• InChIKey: ZCZAVHUNFHAOEF-MNOVXSKESA-N

名称和登记号

名称

• IUPAC标准名: (1R,5S)-3-(1H-indazole-3-carbonyl)-6-methyl-3,6-diazabicyclo[3.2.2]nonan-7-one
• IUPAC传统名: (1R,5S)-3-(1H-indazole-3-carbonyl)-6-methyl-3,6-diazabicyclo[3.2.2]nonan-7-one
• 别名: (1R*,5S*)-3-(1H-indazol-3-ylcarbonyl)-6-methyl-3,6-diazabicyclo[3.2.2]nonan-7-one

理论计算性质

JChem

• Acid pKa: 10.196372
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.7378113
• LogD (pH = 7.4): 0.73714364
• Log P: 0.7378202
• 摩尔折射率: 82.1176 cm^3
• 极化性: 31.969816 Å^3
• 极化表面积: 69.3 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: -0.45
• LOG S: -2.3
• 极化表面积: 69.3 Å^2
• 可自由旋转的化学键: 1