5-methyl-3-[(1S,5R)-3-(oxan-4-yl)-3,6-diazabicyclo[3.2.2]nonane-6-carbonyl]-1H-indazole

• ChemBase编号: 352922
• 分子式: C21H28N4O2
• 平均质量: 368.47262
• 单一同位素质量: 368.22122616
• SMILES: c1(C(=O)N2[C@H]3CN(C[C@@H](C2)CC3)C2CCOCC2)n[nH]c2c1cc(cc2)C
• Canonical SMILES: Cc1ccc2c(c1)c(n[nH]2)C(=O)N1C[C@H]2CC[C@@H]1CN(C2)C1CCOCC1
• InChI: InChI=1S/C21H28N4O2/c1-14-2-5-19-18(10-14)20(23-22-19)21(26)25-12-15-3-4-17(25)13-24(11-15)16-6-8-27-9-7-16/h2,5,10,15-17H,3-4,6-9,11-13H2,1H3,(H,22,23)/t15-,17+/m0/s1
• InChIKey: CBNSNJPJRPTSGH-DOTOQJQBSA-N

名称和登记号

名称

• IUPAC标准名: 5-methyl-3-[(1S,5R)-3-(oxan-4-yl)-3,6-diazabicyclo[3.2.2]nonane-6-carbonyl]-1H-indazole
• IUPAC传统名: 5-methyl-3-[(1S,5R)-3-(oxan-4-yl)-3,6-diazabicyclo[3.2.2]nonane-6-carbonyl]-1H-indazole
• 别名: 5-methyl-3-{[(1S*,5R*)-3-(tetrahydro-2H-pyran-4-yl)-3,6-diazabicyclo[3.2.2]non-6-yl]carbonyl}-1H-indazole

理论计算性质

JChem

• Acid pKa: 10.407521
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.3917124
• LogD (pH = 7.4): 0.13250616
• Log P: 1.6702617
• 摩尔折射率: 105.9611 cm^3
• 极化性: 41.37903 Å^3
• 极化表面积: 61.46 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: 2.86
• LOG S: -4.33
• 极化表面积: 61.46 Å^2
• 可自由旋转的化学键: 2