2-(2H-indazol-2-yl)-1-[(1S,5R)-3-[(4-methyl-1H-imidazol-5-yl)methyl]-3,6-diazabicyclo[3.2.2]nonan-6-yl]ethan-1-one

• ChemBase编号: 458490
• 分子式: C21H26N6O
• 平均质量: 378.47074
• 单一同位素质量: 378.21680948
• SMILES: n1(nc2c(c1)cccc2)CC(=O)N1[C@H]2CN(Cc3c(nc[nH]3)C)C[C@@H](C1)CC2
• Canonical SMILES: O=C(N1C[C@H]2CC[C@@H]1CN(C2)Cc1[nH]cnc1C)Cn1cc2c(n1)cccc2
• InChI: InChI=1S/C21H26N6O/c1-15-20(23-14-22-15)12-25-8-16-6-7-18(11-25)27(9-16)21(28)13-26-10-17-4-2-3-5-19(17)24-26/h2-5,10,14,16,18H,6-9,11-13H2,1H3,(H,22,23)/t16-,18+/m0/s1
• InChIKey: GCNMNFSOFVZVKR-FUHWJXTLSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2H-indazol-2-yl)-1-[(1S,5R)-3-[(4-methyl-1H-imidazol-5-yl)methyl]-3,6-diazabicyclo[3.2.2]nonan-6-yl]ethan-1-one
• IUPAC传统名: 2-(indazol-2-yl)-1-[(1S,5R)-3-[(5-methyl-3H-imidazol-4-yl)methyl]-3,6-diazabicyclo[3.2.2]nonan-6-yl]ethanone
• 别名: 2-(2-{(1S*,5R*)-3-[(4-methyl-1H-imidazol-5-yl)methyl]-3,6-diazabicyclo[3.2.2]non-6-yl}-2-oxoethyl)-2H-indazole

理论计算性质

JChem

• Acid pKa: 14.055654
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.2089616
• LogD (pH = 7.4): 0.54032767
• Log P: 0.9694059
• 摩尔折射率: 118.6477 cm^3
• 极化性: 42.51248 Å^3
• 极化表面积: 70.05 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.72
• LOG S: -3.43
• 极化表面积: 70.05 Å^2
• 可自由旋转的化学键: 4