7-(5-methyl-1H-indazole-3-carbonyl)-2,7-diazaspiro[4.5]decane

• ChemBase编号: 412466
• 分子式: C17H22N4O
• 平均质量: 298.38278
• 单一同位素质量: 298.17936134
• SMILES: c1(n[nH]c2c1cc(cc2)C)C(=O)N1CC2(CNCC2)CCC1
• Canonical SMILES: Cc1ccc2c(c1)c(n[nH]2)C(=O)N1CCCC2(C1)CNCC2
• InChI: InChI=1S/C17H22N4O/c1-12-3-4-14-13(9-12)15(20-19-14)16(22)21-8-2-5-17(11-21)6-7-18-10-17/h3-4,9,18H,2,5-8,10-11H2,1H3,(H,19,20)
• InChIKey: YPALVJXTDVONGZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-(5-methyl-1H-indazole-3-carbonyl)-2,7-diazaspiro[4.5]decane
• IUPAC传统名: 7-(5-methyl-1H-indazole-3-carbonyl)-2,7-diazaspiro[4.5]decane
• 别名: 7-[(5-methyl-1H-indazol-3-yl)carbonyl]-2,7-diazaspiro[4.5]decane

理论计算性质

JChem

• Acid pKa: 10.299454
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -1.581318
• LogD (pH = 7.4): -1.4255949
• Log P: 0.7068388
• 摩尔折射率: 87.101 cm^3
• 极化性: 34.054512 Å^3
• 极化表面积: 61.02 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: 2
• Log P: 0.66
• LOG S: -1.94
• 极化表面积: 61.02 Å^2
• 可自由旋转的化学键: 1