2-(2-hydroxyethyl)-8-(5-methyl-1-propyl-1H-pyrazole-4-carbonyl)-2,8-diazaspiro[5.5]undecan-3-one

• ChemBase编号: 652740
• 分子式: C19H30N4O3
• 平均质量: 362.4665
• 单一同位素质量: 362.23179084
• SMILES: c1(C(=O)N2CC3(CN(C(=O)CC3)CCO)CCC2)c(n(nc1)CCC)C
• Canonical SMILES: CCCn1ncc(c1C)C(=O)N1CCCC2(C1)CCC(=O)N(C2)CCO
• InChI: InChI=1S/C19H30N4O3/c1-3-8-23-15(2)16(12-20-23)18(26)22-9-4-6-19(14-22)7-5-17(25)21(13-19)10-11-24/h12,24H,3-11,13-14H2,1-2H3
• InChIKey: TZEIXLYWWZBHBT-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.574227
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.12829462
• LogD (pH = 7.4): 0.1283382
• Log P: 0.12833877
• 摩尔折射率: 111.5559 cm^3
• 极化性: 37.853436 Å^3
• 极化表面积: 78.67 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: 1
• Log P: 0.03
• LOG S: -3.18
• 极化表面积: 78.67 Å^2
• 可自由旋转的化学键: 5