8-[(1-ethyl-3-methyl-1H-pyrazol-4-yl)methyl]-2-(3-hydroxypropyl)-2,8-diazaspiro[5.5]undecan-3-one

• ChemBase编号: 487464
• 分子式: C19H32N4O2
• 平均质量: 348.48298
• 单一同位素质量: 348.25252628
• SMILES: c1(c(nn(c1)CC)C)CN1CC2(CN(C(=O)CC2)CCCO)CCC1
• Canonical SMILES: OCCCN1CC2(CCCN(C2)Cc2cn(nc2C)CC)CCC1=O
• InChI: InChI=1S/C19H32N4O2/c1-3-23-13-17(16(2)20-23)12-21-9-4-7-19(14-21)8-6-18(25)22(15-19)10-5-11-24/h13,24H,3-12,14-15H2,1-2H3
• InChIKey: KKUIJPHBKRZJIO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-[(1-ethyl-3-methyl-1H-pyrazol-4-yl)methyl]-2-(3-hydroxypropyl)-2,8-diazaspiro[5.5]undecan-3-one
• IUPAC传统名: 8-[(1-ethyl-3-methylpyrazol-4-yl)methyl]-2-(3-hydroxypropyl)-2,8-diazaspiro[5.5]undecan-3-one
• 别名: 8-[(1-ethyl-3-methyl-1H-pyrazol-4-yl)methyl]-2-(3-hydroxypropyl)-2,8-diazaspiro[5.5]undecan-3-one

理论计算性质

JChem

• Acid pKa: 15.932523
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.5543623
• LogD (pH = 7.4): -0.78968346
• Log P: 0.2409893
• 摩尔折射率: 111.01 cm^3
• 极化性: 38.338333 Å^3
• 极化表面积: 61.6 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.61
• LOG S: -2.26
• 极化表面积: 61.6 Å^2
• 可自由旋转的化学键: 6