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

• ChemBase编号: 355731
• 分子式: C24H26N4O
• 平均质量: 386.48944
• 单一同位素质量: 386.21066147
• SMILES: c1(C(=O)N2[C@H]3CN(C4Cc5c(C4)cccc5)C[C@@H](C2)CC3)n[nH]c2c1cccc2
• Canonical SMILES: O=C(c1n[nH]c2c1cccc2)N1C[C@H]2CC[C@@H]1CN(C2)C1Cc2c(C1)cccc2
• InChI: InChI=1S/C24H26N4O/c29-24(23-21-7-3-4-8-22(21)25-26-23)28-14-16-9-10-19(28)15-27(13-16)20-11-17-5-1-2-6-18(17)12-20/h1-8,16,19-20H,9-15H2,(H,25,26)/t16-,19+/m0/s1
• InChIKey: XQJAHGXIHJGDOM-QFBILLFUSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.217461
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.33131024
• LogD (pH = 7.4): 1.9435259
• Log P: 3.2640736
• 摩尔折射率: 114.7918 cm^3
• 极化性: 44.703583 Å^3
• 极化表面积: 52.23 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: 3
• 质子供体: 1
• Log P: 2.81
• LOG S: -4.42
• 极化表面积: 52.23 Å^2
• 可自由旋转的化学键: 2