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

• ChemBase编号: 553843
• 分子式: C18H30N4O2
• 平均质量: 334.4564
• 单一同位素质量: 334.23687622
• SMILES: N1(C(=O)CCC2(C1)CCN(CCc1cn(nc1)C)CC2)CCCO
• Canonical SMILES: OCCCN1CC2(CCN(CC2)CCc2cnn(c2)C)CCC1=O
• InChI: InChI=1S/C18H30N4O2/c1-20-14-16(13-19-20)4-9-21-10-6-18(7-11-21)5-3-17(24)22(15-18)8-2-12-23/h13-14,23H,2-12,15H2,1H3
• InChIKey: PVHWPEGCABFMPK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(3-hydroxypropyl)-9-[2-(1-methyl-1H-pyrazol-4-yl)ethyl]-2,9-diazaspiro[5.5]undecan-3-one
• IUPAC传统名: 2-(3-hydroxypropyl)-9-[2-(1-methylpyrazol-4-yl)ethyl]-2,9-diazaspiro[5.5]undecan-3-one
• 别名: 2-(3-hydroxypropyl)-9-[2-(1-methyl-1H-pyrazol-4-yl)ethyl]-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): -3.278176
• LogD (pH = 7.4): -1.6530497
• Log P: -0.114435084
• 摩尔折射率: 106.5789 cm^3
• 极化性: 36.505043 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: 0.01
• LOG S: -2.96
• 极化表面积: 61.6 Å^2
• 可自由旋转的化学键: 6