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

• ChemBase编号: 839920
• 分子式: C18H28N4O3
• 平均质量: 348.43992
• 单一同位素质量: 348.21614078
• SMILES: c1(C(=O)N2CCC3(OC(=O)N(C3)CC(CC)CC)CC2)[nH]nc(c1)C
• Canonical SMILES: CCC(CN1CC2(OC1=O)CCN(CC2)C(=O)c1[nH]nc(c1)C)CC
• InChI: InChI=1S/C18H28N4O3/c1-4-14(5-2)11-22-12-18(25-17(22)24)6-8-21(9-7-18)16(23)15-10-13(3)19-20-15/h10,14H,4-9,11-12H2,1-3H3,(H,19,20)
• InChIKey: DTCXWZUWGBLYHI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.847609
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.3852857
• LogD (pH = 7.4): 1.3839586
• Log P: 1.3854694
• 摩尔折射率: 95.2989 cm^3
• 极化性: 36.168453 Å^3
• 极化表面积: 78.53 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: 1.51
• LOG S: -3.03
• 极化表面积: 78.53 Å^2
• 可自由旋转的化学键: 5