8-(1-methyl-1H-pyrazole-5-carbonyl)-3-(pentan-2-yl)-1-oxa-3,8-diazaspiro[4.5]decan-2-one

• ChemBase编号: 586376
• 分子式: C17H26N4O3
• 平均质量: 334.41334
• 单一同位素质量: 334.20049071
• SMILES: c1(C(=O)N2CCC3(OC(=O)N(C3)C(CCC)C)CC2)n(ncc1)C
• Canonical SMILES: CCCC(N1CC2(OC1=O)CCN(CC2)C(=O)c1ccnn1C)C
• InChI: InChI=1S/C17H26N4O3/c1-4-5-13(2)21-12-17(24-16(21)23)7-10-20(11-8-17)15(22)14-6-9-18-19(14)3/h6,9,13H,4-5,7-8,10-12H2,1-3H3
• InChIKey: IHKREHVMZJRRTH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-(1-methyl-1H-pyrazole-5-carbonyl)-3-(pentan-2-yl)-1-oxa-3,8-diazaspiro[4.5]decan-2-one
• IUPAC传统名: 8-(2-methylpyrazole-3-carbonyl)-3-(pentan-2-yl)-1-oxa-3,8-diazaspiro[4.5]decan-2-one
• 别名: 3-(1-methylbutyl)-8-[(1-methyl-1H-pyrazol-5-yl)carbonyl]-1-oxa-3,8-diazaspiro[4.5]decan-2-one

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.9847939
• LogD (pH = 7.4): 0.9848086
• Log P: 0.98480886
• 摩尔折射率: 101.2696 cm^3
• 极化性: 34.33556 Å^3
• 极化表面积: 67.67 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 0.37
• LOG S: -1.96
• 极化表面积: 67.67 Å^2
• 可自由旋转的化学键: 4