2-(2-hydroxyethyl)-9-[3-(2-methylpropyl)-1H-pyrazole-5-carbonyl]-2,9-diazaspiro[5.5]undecan-3-one

• ChemBase编号: 573963
• 分子式: C19H30N4O3
• 平均质量: 362.4665
• 单一同位素质量: 362.23179084
• SMILES: c1(C(=O)N2CCC3(CN(C(=O)CC3)CCO)CC2)[nH]nc(c1)CC(C)C
• Canonical SMILES: OCCN1CC2(CCN(CC2)C(=O)c2[nH]nc(c2)CC(C)C)CCC1=O
• InChI: InChI=1S/C19H30N4O3/c1-14(2)11-15-12-16(21-20-15)18(26)22-7-5-19(6-8-22)4-3-17(25)23(13-19)9-10-24/h12,14,24H,3-11,13H2,1-2H3,(H,20,21)
• InChIKey: HEVWNSVDLQCTSY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2-hydroxyethyl)-9-[3-(2-methylpropyl)-1H-pyrazole-5-carbonyl]-2,9-diazaspiro[5.5]undecan-3-one
• IUPAC传统名: 2-(2-hydroxyethyl)-9-[5-(2-methylpropyl)-2H-pyrazole-3-carbonyl]-2,9-diazaspiro[5.5]undecan-3-one
• 别名: 2-(2-hydroxyethyl)-9-[(3-isobutyl-1H-pyrazol-5-yl)carbonyl]-2,9-diazaspiro[5.5]undecan-3-one

理论计算性质

JChem

• Acid pKa: 9.753211
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.25321895
• LogD (pH = 7.4): 0.2514827
• Log P: 0.25335845
• 摩尔折射率: 100.3171 cm^3
• 极化性: 37.931194 Å^3
• 极化表面积: 89.53 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: -0.22
• LOG S: -2.96
• 极化表面积: 89.53 Å^2
• 可自由旋转的化学键: 5