2-(1,5-dimethyl-1H-indazole-3-carbonyl)-8-methyl-2,8-diazaspiro[4.5]decane

• ChemBase编号: 490828
• 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)N1CC2(CC1)CCN(CC2)C
• Canonical SMILES: CN1CCC2(CC1)CCN(C2)C(=O)c1nn(c2c1cc(C)cc2)C
• InChI: InChI=1S/C19H26N4O/c1-14-4-5-16-15(12-14)17(20-22(16)3)18(24)23-11-8-19(13-23)6-9-21(2)10-7-19/h4-5,12H,6-11,13H2,1-3H3
• InChIKey: PUVHTIBPRCHFRT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(1,5-dimethyl-1H-indazole-3-carbonyl)-8-methyl-2,8-diazaspiro[4.5]decane
• IUPAC传统名: 2-(1,5-dimethylindazole-3-carbonyl)-8-methyl-2,8-diazaspiro[4.5]decane
• 别名: 2-[(1,5-dimethyl-1H-indazol-3-yl)carbonyl]-8-methyl-2,8-diazaspiro[4.5]decane

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -1.2700833
• LogD (pH = 7.4): 0.23361062
• Log P: 2.0091228
• 摩尔折射率: 107.7657 cm^3
• 极化性: 37.661407 Å^3
• 极化表面积: 41.37 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: 0
• Log P: 1.77
• LOG S: -3.09
• 极化表面积: 41.37 Å^2
• 可自由旋转的化学键: 1