3-[(1S,5R)-3-(pyridine-2-carbonyl)-3,6-diazabicyclo[3.2.2]nonane-6-carbonyl]-1H-indazole

• ChemBase编号: 753109
• 分子式: C21H21N5O2
• 平均质量: 375.42374
• 单一同位素质量: 375.16952494
• SMILES: c1(C(=O)N2[C@H]3CN(C(=O)c4ncccc4)C[C@@H](C2)CC3)n[nH]c2c1cccc2
• Canonical SMILES: O=C(c1ccccn1)N1C[C@@H]2CC[C@H](C1)N(C2)C(=O)c1n[nH]c2c1cccc2
• InChI: InChI=1S/C21H21N5O2/c27-20(18-7-3-4-10-22-18)25-11-14-8-9-15(13-25)26(12-14)21(28)19-16-5-1-2-6-17(16)23-24-19/h1-7,10,14-15H,8-9,11-13H2,(H,23,24)/t14-,15+/m0/s1
• InChIKey: CUYOHLIFLJKAGB-LSDHHAIUSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(1S,5R)-3-(pyridine-2-carbonyl)-3,6-diazabicyclo[3.2.2]nonane-6-carbonyl]-1H-indazole
• IUPAC传统名: 3-[(1S,5R)-3-(pyridine-2-carbonyl)-3,6-diazabicyclo[3.2.2]nonane-6-carbonyl]-1H-indazole
• 别名: 3-{[(1S*,5R*)-3-(pyridin-2-ylcarbonyl)-3,6-diazabicyclo[3.2.2]non-6-yl]carbonyl}-1H-indazole

理论计算性质

JChem

• Acid pKa: 10.192792
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.6465786
• LogD (pH = 7.4): 1.6459205
• Log P: 1.6466029
• 摩尔折射率: 104.8572 cm^3
• 极化性: 40.45267 Å^3
• 极化表面积: 82.19 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: 4
• 质子供体: 1
• Log P: -0.23
• LOG S: -3.05
• 极化表面积: 82.19 Å^2
• 可自由旋转的化学键: 2