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

• ChemBase编号: 439683
• 分子式: C19H32N4O2
• 平均质量: 348.48298
• 单一同位素质量: 348.25252628
• SMILES: N1(C(=O)CCC2(C1)CCN(CCc1cn(nc1)C)CC2)CCCOC
• Canonical SMILES: COCCCN1CC2(CCN(CC2)CCc2cnn(c2)C)CCC1=O
• InChI: InChI=1S/C19H32N4O2/c1-21-15-17(14-20-21)5-10-22-11-7-19(8-12-22)6-4-18(24)23(16-19)9-3-13-25-2/h14-15H,3-13,16H2,1-2H3
• InChIKey: MQHHWWDFRWHBSR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(3-methoxypropyl)-9-[2-(1-methyl-1H-pyrazol-4-yl)ethyl]-2,9-diazaspiro[5.5]undecan-3-one
• IUPAC传统名: 2-(3-methoxypropyl)-9-[2-(1-methylpyrazol-4-yl)ethyl]-2,9-diazaspiro[5.5]undecan-3-one
• 别名: 2-(3-methoxypropyl)-9-[2-(1-methyl-1H-pyrazol-4-yl)ethyl]-2,9-diazaspiro[5.5]undecan-3-one

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -2.6350496
• LogD (pH = 7.4): -1.0099232
• Log P: 0.5286914
• 摩尔折射率: 111.3301 cm^3
• 极化性: 38.415833 Å^3
• 极化表面积: 50.6 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 0.65
• LOG S: -2.3
• 极化表面积: 50.6 Å^2
• 可自由旋转的化学键: 7