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

• ChemBase编号: 340726
• 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)c4cnccc4)C[C@@H](C2)CC3)n[nH]c2c1cccc2
• Canonical SMILES: O=C(c1cccnc1)N1C[C@@H]2CC[C@H](C1)N(C2)C(=O)c1n[nH]c2c1cccc2
• InChI: InChI=1S/C21H21N5O2/c27-20(15-4-3-9-22-10-15)25-11-14-7-8-16(13-25)26(12-14)21(28)19-17-5-1-2-6-18(17)23-24-19/h1-6,9-10,14,16H,7-8,11-13H2,(H,23,24)/t14-,16+/m0/s1
• InChIKey: CGJDNSOOZBLVAI-GOEBONIOSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(1S,5R)-3-(pyridine-3-carbonyl)-3,6-diazabicyclo[3.2.2]nonane-6-carbonyl]-1H-indazole
• IUPAC传统名: 3-[(1S,5R)-3-(pyridine-3-carbonyl)-3,6-diazabicyclo[3.2.2]nonane-6-carbonyl]-1H-indazole
• 别名: 3-{[(1S*,5R*)-3-(pyridin-3-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): 1.2558053
• LogD (pH = 7.4): 1.2600077
• Log P: 1.2607526
• 摩尔折射率: 105.2292 cm^3
• 极化性: 40.44771 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: -0.52
• LOG S: -2.8
• 极化表面积: 82.19 Å^2
• 可自由旋转的化学键: 2