2-(4,5,6,7-tetrahydro-1H-indazol-5-yl)-2,9-diazaspiro[5.5]undecan-3-one

• ChemBase编号: 712877
• 分子式: C16H24N4O
• 平均质量: 288.38796
• 单一同位素质量: 288.19501141
• SMILES: N1(C(=O)CCC2(C1)CCNCC2)C1Cc2c([nH]nc2)CC1
• Canonical SMILES: O=C1CCC2(CN1C1CCc3c(C1)cn[nH]3)CCNCC2
• InChI: InChI=1S/C16H24N4O/c21-15-3-4-16(5-7-17-8-6-16)11-20(15)13-1-2-14-12(9-13)10-18-19-14/h10,13,17H,1-9,11H2,(H,18,19)
• InChIKey: KRKVNAYXDNVZGT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(4,5,6,7-tetrahydro-1H-indazol-5-yl)-2,9-diazaspiro[5.5]undecan-3-one
• IUPAC传统名: 2-(4,5,6,7-tetrahydro-1H-indazol-5-yl)-2,9-diazaspiro[5.5]undecan-3-one
• 别名: 2-(4,5,6,7-tetrahydro-1H-indazol-5-yl)-2,9-diazaspiro[5.5]undecan-3-one

理论计算性质

JChem

• Acid pKa: 13.319647
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -2.9028168
• LogD (pH = 7.4): -2.2153301
• Log P: 0.3173011
• 摩尔折射率: 82.5228 cm^3
• 极化性: 31.623543 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: 1.05
• LOG S: -2.2
• 极化表面积: 61.02 Å^2
• 可自由旋转的化学键: 1