N-(1,3-dimethyl-1H-pyrazol-4-yl)-2-[2-(3-methoxypropyl)-3-oxo-2,8-diazaspiro[4.5]decan-8-yl]acetamide

• ChemBase编号: 327577
• 分子式: C19H31N5O3
• 平均质量: 377.48114
• 单一同位素质量: 377.24268988
• SMILES: c1(c(nn(c1)C)C)NC(=O)CN1CCC2(CN(C(=O)C2)CCCOC)CC1
• Canonical SMILES: COCCCN1CC2(CC1=O)CCN(CC2)CC(=O)Nc1cn(nc1C)C
• InChI: InChI=1S/C19H31N5O3/c1-15-16(12-22(2)21-15)20-17(25)13-23-8-5-19(6-9-23)11-18(26)24(14-19)7-4-10-27-3/h12H,4-11,13-14H2,1-3H3,(H,20,25)
• InChIKey: JTIUZCFQLITPQW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(1,3-dimethyl-1H-pyrazol-4-yl)-2-[2-(3-methoxypropyl)-3-oxo-2,8-diazaspiro[4.5]decan-8-yl]acetamide
• IUPAC传统名: N-(1,3-dimethylpyrazol-4-yl)-2-[2-(3-methoxypropyl)-3-oxo-2,8-diazaspiro[4.5]decan-8-yl]acetamide
• 别名: N-(1,3-dimethyl-1H-pyrazol-4-yl)-2-[2-(3-methoxypropyl)-3-oxo-2,8-diazaspiro[4.5]dec-8-yl]acetamide

理论计算性质

JChem

• Acid pKa: 11.327716
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.2195945
• LogD (pH = 7.4): -0.9861387
• Log P: -0.8853562
• 摩尔折射率: 116.3149 cm^3
• 极化性: 39.646782 Å^3
• 极化表面积: 79.7 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: 5
• 质子供体: 1
• Log P: 0.61
• LOG S: -2.47
• 极化表面积: 79.7 Å^2
• 可自由旋转的化学键: 7