9-[(1,3-dimethyl-1H-pyrazol-4-yl)methyl]-2-(2-hydroxyethyl)-2,9-diazaspiro[5.5]undecan-3-one

• ChemBase编号: 499958
• 分子式: C17H28N4O2
• 平均质量: 320.42982
• 单一同位素质量: 320.22122616
• SMILES: c1(c(nn(c1)C)C)CN1CCC2(CN(C(=O)CC2)CCO)CC1
• Canonical SMILES: OCCN1CC2(CCN(CC2)Cc2cn(nc2C)C)CCC1=O
• InChI: InChI=1S/C17H28N4O2/c1-14-15(11-19(2)18-14)12-20-7-5-17(6-8-20)4-3-16(23)21(13-17)9-10-22/h11,22H,3-10,12-13H2,1-2H3
• InChIKey: QHWPZFHRAQFFRK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 9-[(1,3-dimethyl-1H-pyrazol-4-yl)methyl]-2-(2-hydroxyethyl)-2,9-diazaspiro[5.5]undecan-3-one
• IUPAC传统名: 9-[(1,3-dimethylpyrazol-4-yl)methyl]-2-(2-hydroxyethyl)-2,9-diazaspiro[5.5]undecan-3-one
• 别名: 9-[(1,3-dimethyl-1H-pyrazol-4-yl)methyl]-2-(2-hydroxyethyl)-2,9-diazaspiro[5.5]undecan-3-one

理论计算性质

JChem

• Acid pKa: 15.574229
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -3.26341
• LogD (pH = 7.4): -1.5256001
• Log P: -0.33168587
• 摩尔折射率: 101.55 cm^3
• 极化性: 34.661522 Å^3
• 极化表面积: 61.6 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: -0.27
• LOG S: -2.62
• 极化表面积: 61.6 Å^2
• 可自由旋转的化学键: 4