2-(3-hydroxypropyl)-9-[(trimethyl-1H-pyrazol-4-yl)methyl]-2,9-diazaspiro[5.5]undecan-3-one

• ChemBase编号: 425399
• 分子式: C19H32N4O2
• 平均质量: 348.48298
• 单一同位素质量: 348.25252628
• SMILES: c1(c(n(nc1C)C)C)CN1CCC2(CN(C(=O)CC2)CCCO)CC1
• Canonical SMILES: OCCCN1CC2(CCN(CC2)Cc2c(C)nn(c2C)C)CCC1=O
• InChI: InChI=1S/C19H32N4O2/c1-15-17(16(2)21(3)20-15)13-22-10-7-19(8-11-22)6-5-18(25)23(14-19)9-4-12-24/h24H,4-14H2,1-3H3
• InChIKey: UMHNHMSVKZXOBS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(3-hydroxypropyl)-9-[(trimethyl-1H-pyrazol-4-yl)methyl]-2,9-diazaspiro[5.5]undecan-3-one
• IUPAC传统名: 2-(3-hydroxypropyl)-9-[(trimethylpyrazol-4-yl)methyl]-2,9-diazaspiro[5.5]undecan-3-one
• 别名: 2-(3-hydroxypropyl)-9-[(1,3,5-trimethyl-1H-pyrazol-4-yl)methyl]-2,9-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): -3.1587596
• LogD (pH = 7.4): -1.4824471
• Log P: -0.0721648
• 摩尔折射率: 111.5651 cm^3
• 极化性: 38.26061 Å^3
• 极化表面积: 61.6 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: 0.41
• LOG S: -2.09
• 极化表面积: 61.6 Å^2
• 可自由旋转的化学键: 5