8-[(1,5-dimethyl-1H-pyrazol-4-yl)methyl]-2-(2-hydroxyethyl)-2,8-diazaspiro[5.5]undecan-3-one

• ChemBase编号: 692810
• 分子式: C17H28N4O2
• 平均质量: 320.42982
• 单一同位素质量: 320.22122616
• SMILES: c1(c(n(nc1)C)C)CN1CC2(CN(C(=O)CC2)CCO)CCC1
• Canonical SMILES: OCCN1CC2(CCCN(C2)Cc2cnn(c2C)C)CCC1=O
• InChI: InChI=1S/C17H28N4O2/c1-14-15(10-18-19(14)2)11-20-7-3-5-17(12-20)6-4-16(23)21(13-17)8-9-22/h10,22H,3-9,11-13H2,1-2H3
• InChIKey: SWZLSQCAFCXBHE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-[(1,5-dimethyl-1H-pyrazol-4-yl)methyl]-2-(2-hydroxyethyl)-2,8-diazaspiro[5.5]undecan-3-one
• IUPAC传统名: 8-[(1,5-dimethylpyrazol-4-yl)methyl]-2-(2-hydroxyethyl)-2,8-diazaspiro[5.5]undecan-3-one
• 别名: 8-[(1,5-dimethyl-1H-pyrazol-4-yl)methyl]-2-(2-hydroxyethyl)-2,8-diazaspiro[5.5]undecan-3-one

理论计算性质

JChem

• Acid pKa: 15.574228
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.9728189
• LogD (pH = 7.4): -1.2194723
• Log P: -0.10758725
• 摩尔折射率: 101.9542 cm^3
• 极化性: 34.662952 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: -0.14
• LOG S: -2.73
• 极化表面积: 61.6 Å^2
• 可自由旋转的化学键: 4