2-(3-ethyl-4-methyl-1H-pyrazole-5-carbonyl)-7-(2-methoxyethyl)-2,7-diazaspiro[4.5]decan-6-one

• ChemBase编号: 660749
• 分子式: C18H28N4O3
• 平均质量: 348.43992
• 单一同位素质量: 348.21614078
• SMILES: c1(C(=O)N2CC3(C(=O)N(CCC3)CCOC)CC2)[nH]nc(c1C)CC
• Canonical SMILES: COCCN1CCCC2(C1=O)CCN(C2)C(=O)c1[nH]nc(c1C)CC
• InChI: InChI=1S/C18H28N4O3/c1-4-14-13(2)15(20-19-14)16(23)22-9-7-18(12-22)6-5-8-21(17(18)24)10-11-25-3/h4-12H2,1-3H3,(H,19,20)
• InChIKey: IUBSWIPYIXRUBI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(3-ethyl-4-methyl-1H-pyrazole-5-carbonyl)-7-(2-methoxyethyl)-2,7-diazaspiro[4.5]decan-6-one
• IUPAC传统名: 2-(5-ethyl-4-methyl-2H-pyrazole-3-carbonyl)-7-(2-methoxyethyl)-2,7-diazaspiro[4.5]decan-6-one
• 别名: 2-[(3-ethyl-4-methyl-1H-pyrazol-5-yl)carbonyl]-7-(2-methoxyethyl)-2,7-diazaspiro[4.5]decan-6-one

理论计算性质

JChem

• Acid pKa: 11.708056
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.74557036
• LogD (pH = 7.4): 0.74566203
• Log P: 0.7456843
• 摩尔折射率: 96.4107 cm^3
• 极化性: 36.093834 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: -0.14
• LOG S: -2.93
• 极化表面积: 78.53 Å^2
• 可自由旋转的化学键: 5