4-(4,5,6,7-tetrahydro-2H-indazole-3-carbonyl)-1,8-dioxa-4,11-diazaspiro[5.6]dodecane

• ChemBase编号: 383810
• 分子式: C16H24N4O3
• 平均质量: 320.38676
• 单一同位素质量: 320.18484065
• SMILES: c1(C(=O)N2CC3(OCC2)CNCCOC3)[nH]nc2c1CCCC2
• Canonical SMILES: O=C(c1[nH]nc2c1CCCC2)N1CCOC2(C1)CNCCOC2
• InChI: InChI=1S/C16H24N4O3/c21-15(14-12-3-1-2-4-13(12)18-19-14)20-6-8-23-16(10-20)9-17-5-7-22-11-16/h17H,1-11H2,(H,18,19)
• InChIKey: HJVMOCKEZYNALA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(4,5,6,7-tetrahydro-2H-indazole-3-carbonyl)-1,8-dioxa-4,11-diazaspiro[5.6]dodecane
• IUPAC传统名: 4-(4,5,6,7-tetrahydro-2H-indazole-3-carbonyl)-1,8-dioxa-4,11-diazaspiro[5.6]dodecane
• 别名: 4-(4,5,6,7-tetrahydro-2H-indazol-3-ylcarbonyl)-1,8-dioxa-4,11-diazaspiro[5.6]dodecane

理论计算性质

JChem

• Acid pKa: 11.317213
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -3.0211642
• LogD (pH = 7.4): -1.5299742
• Log P: 0.0037249904
• 摩尔折射率: 85.9863 cm^3
• 极化性: 32.700123 Å^3
• 极化表面积: 79.48 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: 5
• 质子供体: 2
• Log P: -0.79
• LOG S: -2.17
• 极化表面积: 79.48 Å^2
• 可自由旋转的化学键: 1