3-[(1R,5R)-6-(3-methylbut-2-en-1-yl)-3,6-diazabicyclo[3.2.2]nonane-3-carbonyl]-1H-indazole

• ChemBase编号: 778141
• 分子式: C20H26N4O
• 平均质量: 338.44664
• 单一同位素质量: 338.21066147
• SMILES: c1(n[nH]c2c1cccc2)C(=O)N1C[C@@H]2N(C[C@H](C1)CC2)CC=C(C)C
• Canonical SMILES: CC(=CCN1C[C@H]2CC[C@@H]1CN(C2)C(=O)c1n[nH]c2c1cccc2)C
• InChI: InChI=1S/C20H26N4O/c1-14(2)9-10-23-11-15-7-8-16(23)13-24(12-15)20(25)19-17-5-3-4-6-18(17)21-22-19/h3-6,9,15-16H,7-8,10-13H2,1-2H3,(H,21,22)/t15-,16-/m1/s1
• InChIKey: JBQZRTRGQNAESK-HZPDHXFCSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.202424
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.029012088
• LogD (pH = 7.4): 1.7993357
• Log P: 2.6520298
• 摩尔折射率: 101.5626 cm^3
• 极化性: 39.43112 Å^3
• 极化表面积: 52.23 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: 3
• 质子供体: 1
• Log P: 2.37
• LOG S: -3.69
• 极化表面积: 52.23 Å^2
• 可自由旋转的化学键: 3