3-(1,5-dimethyl-1H-indazole-3-carbonyl)-3,9-diazaspiro[5.5]undecane

• ChemBase编号: 406828
• 分子式: C19H26N4O
• 平均质量: 326.43594
• 单一同位素质量: 326.21066147
• SMILES: c1(nn(c2c1cc(cc2)C)C)C(=O)N1CCC2(CC1)CCNCC2
• Canonical SMILES: O=C(c1nn(c2c1cc(C)cc2)C)N1CCC2(CC1)CCNCC2
• InChI: InChI=1S/C19H26N4O/c1-14-3-4-16-15(13-14)17(21-22(16)2)18(24)23-11-7-19(8-12-23)5-9-20-10-6-19/h3-4,13,20H,5-12H2,1-2H3
• InChIKey: QGJYHDJXJOYDRV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(1,5-dimethyl-1H-indazole-3-carbonyl)-3,9-diazaspiro[5.5]undecane
• IUPAC传统名: 3-(1,5-dimethylindazole-3-carbonyl)-3,9-diazaspiro[5.5]undecane
• 别名: 3-[(1,5-dimethyl-1H-indazol-3-yl)carbonyl]-3,9-diazaspiro[5.5]undecane

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.3162079
• LogD (pH = 7.4): -0.8430096
• Log P: 1.914736
• 摩尔折射率: 107.226 cm^3
• 极化性: 37.661407 Å^3
• 极化表面积: 50.16 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.03
• LOG S: -2.46
• 极化表面积: 50.16 Å^2
• 可自由旋转的化学键: 1