9-[3-(3,5-dimethyl-1H-pyrazol-4-yl)propanoyl]-2-(2-hydroxyethyl)-2,9-diazaspiro[5.5]undecan-3-one

• ChemBase编号: 404734
• 分子式: C19H30N4O3
• 平均质量: 362.4665
• 单一同位素质量: 362.23179084
• SMILES: c1(c([nH]nc1C)C)CCC(=O)N1CCC2(CN(C(=O)CC2)CCO)CC1
• Canonical SMILES: OCCN1CC2(CCC1=O)CCN(CC2)C(=O)CCc1c(C)n[nH]c1C
• InChI: InChI=1S/C19H30N4O3/c1-14-16(15(2)21-20-14)3-4-17(25)22-9-7-19(8-10-22)6-5-18(26)23(13-19)11-12-24/h24H,3-13H2,1-2H3,(H,20,21)
• InChIKey: HSZBCIQTYADBNZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 9-[3-(3,5-dimethyl-1H-pyrazol-4-yl)propanoyl]-2-(2-hydroxyethyl)-2,9-diazaspiro[5.5]undecan-3-one
• IUPAC传统名: 9-[3-(3,5-dimethyl-1H-pyrazol-4-yl)propanoyl]-2-(2-hydroxyethyl)-2,9-diazaspiro[5.5]undecan-3-one
• 别名: 9-[3-(3,5-dimethyl-1H-pyrazol-4-yl)propanoyl]-2-(2-hydroxyethyl)-2,9-diazaspiro[5.5]undecan-3-one

理论计算性质

JChem

• Acid pKa: 15.043016
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.47789782
• LogD (pH = 7.4): -0.47451422
• Log P: -0.47447088
• 摩尔折射率: 100.4652 cm^3
• 极化性: 38.056797 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: 0.54
• LOG S: -2.3
• 极化表面积: 89.53 Å^2
• 可自由旋转的化学键: 5