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

• ChemBase编号: 767304
• 分子式: C18H28N4O3
• 平均质量: 348.43992
• 单一同位素质量: 348.21614078
• SMILES: c1(n(nc(c1)C)CCOCC)C(=O)N1CCC2(CN(C(=O)C2)C)CC1
• Canonical SMILES: CCOCCn1nc(cc1C(=O)N1CCC2(CC1)CC(=O)N(C2)C)C
• InChI: InChI=1S/C18H28N4O3/c1-4-25-10-9-22-15(11-14(2)19-22)17(24)21-7-5-18(6-8-21)12-16(23)20(3)13-18/h11H,4-10,12-13H2,1-3H3
• InChIKey: PRDSYZZLGVEAOK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.49982986
• LogD (pH = 7.4): -0.49972463
• Log P: -0.4997233
• 摩尔折射率: 106.6554 cm^3
• 极化性: 36.09025 Å^3
• 极化表面积: 67.67 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: 0
• Log P: -0.84
• LOG S: -2.33
• 极化表面积: 67.67 Å^2
• 可自由旋转的化学键: 5