9-(1H-indazole-3-carbonyl)-3-methyl-3,9-diazaspiro[5.6]dodecane

• ChemBase编号: 443577
• 分子式: C19H26N4O
• 平均质量: 326.43594
• 单一同位素质量: 326.21066147
• SMILES: c1(n[nH]c2c1cccc2)C(=O)N1CCC2(CCN(CC2)C)CCC1
• Canonical SMILES: CN1CCC2(CC1)CCCN(CC2)C(=O)c1n[nH]c2c1cccc2
• InChI: InChI=1S/C19H26N4O/c1-22-12-8-19(9-13-22)7-4-11-23(14-10-19)18(24)17-15-5-2-3-6-16(15)20-21-17/h2-3,5-6H,4,7-14H2,1H3,(H,20,21)
• InChIKey: KOQHUWZDXBINMT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 9-(1H-indazole-3-carbonyl)-3-methyl-3,9-diazaspiro[5.6]dodecane
• IUPAC传统名: 9-(1H-indazole-3-carbonyl)-3-methyl-3,9-diazaspiro[5.6]dodecane
• 别名: 9-(1H-indazol-3-ylcarbonyl)-3-methyl-3,9-diazaspiro[5.6]dodecane

理论计算性质

JChem

• Acid pKa: 10.413668
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.3548566
• LogD (pH = 7.4): -0.44725987
• Log P: 1.5982277
• 摩尔折射率: 96.8645 cm^3
• 极化性: 37.823467 Å^3
• 极化表面积: 52.23 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: 1.42
• LOG S: -2.79
• 极化表面积: 52.23 Å^2
• 可自由旋转的化学键: 1