7-[(3-methylphenyl)methyl]-2-(4,5,6,7-tetrahydro-2H-indazole-3-carbonyl)-2,7-diazaspiro[4.5]decane

• ChemBase编号: 360743
• 分子式: C24H32N4O
• 平均质量: 392.53708
• 单一同位素质量: 392.25761166
• SMILES: c1(C(=O)N2CC3(CN(Cc4cc(ccc4)C)CCC3)CC2)[nH]nc2c1CCCC2
• Canonical SMILES: Cc1cccc(c1)CN1CCCC2(C1)CCN(C2)C(=O)c1[nH]nc2c1CCCC2
• InChI: InChI=1S/C24H32N4O/c1-18-6-4-7-19(14-18)15-27-12-5-10-24(16-27)11-13-28(17-24)23(29)22-20-8-2-3-9-21(20)25-26-22/h4,6-7,14H,2-3,5,8-13,15-17H2,1H3,(H,25,26)
• InChIKey: FQXYFSUBYSVQPH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-[(3-methylphenyl)methyl]-2-(4,5,6,7-tetrahydro-2H-indazole-3-carbonyl)-2,7-diazaspiro[4.5]decane
• IUPAC传统名: 7-[(3-methylphenyl)methyl]-2-(4,5,6,7-tetrahydro-2H-indazole-3-carbonyl)-2,7-diazaspiro[4.5]decane
• 别名: 7-(3-methylbenzyl)-2-(4,5,6,7-tetrahydro-2H-indazol-3-ylcarbonyl)-2,7-diazaspiro[4.5]decane

理论计算性质

JChem

• Acid pKa: 11.335902
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.37941563
• LogD (pH = 7.4): 1.9461771
• Log P: 3.6072702
• 摩尔折射率: 117.9885 cm^3
• 极化性: 44.456787 Å^3
• 极化表面积: 52.23 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 3.87
• LOG S: -5.36
• 极化表面积: 52.23 Å^2
• 可自由旋转的化学键: 3