2-[1-(2-ethoxyethyl)-3-methyl-1H-pyrazole-5-carbonyl]-2,7-diazaspiro[4.5]decan-6-one

• ChemBase编号: 545001
• 分子式: C17H26N4O3
• 平均质量: 334.41334
• 单一同位素质量: 334.20049071
• SMILES: c1(n(nc(c1)C)CCOCC)C(=O)N1CC2(C(=O)NCCC2)CC1
• Canonical SMILES: CCOCCn1nc(cc1C(=O)N1CCC2(C1)CCCNC2=O)C
• InChI: InChI=1S/C17H26N4O3/c1-3-24-10-9-21-14(11-13(2)19-21)15(22)20-8-6-17(12-20)5-4-7-18-16(17)23/h11H,3-10,12H2,1-2H3,(H,18,23)
• InChIKey: DYJRTAAIVDPWNM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[1-(2-ethoxyethyl)-3-methyl-1H-pyrazole-5-carbonyl]-2,7-diazaspiro[4.5]decan-6-one
• IUPAC传统名: 2-[2-(2-ethoxyethyl)-5-methylpyrazole-3-carbonyl]-2,7-diazaspiro[4.5]decan-6-one
• 别名: 2-{[1-(2-ethoxyethyl)-3-methyl-1H-pyrazol-5-yl]carbonyl}-2,7-diazaspiro[4.5]decan-6-one

理论计算性质

JChem

• Acid pKa: 13.985792
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.21157134
• LogD (pH = 7.4): -0.21146643
• Log P: -0.21146499
• 摩尔折射率: 101.8105 cm^3
• 极化性: 34.258194 Å^3
• 极化表面积: 76.46 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: -1.8
• LOG S: -1.41
• 极化表面积: 76.46 Å^2
• 可自由旋转的化学键: 5