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

• ChemBase编号: 699930
• 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)C)C(=O)N1CCC2(OC(=O)N(C2)CCC(C)C)CC1
• Canonical SMILES: CC(CCN1CC2(OC1=O)CCN(CC2)C(=O)c1cc(nn1C)C)C
• InChI: InChI=1S/C18H28N4O3/c1-13(2)5-8-22-12-18(25-17(22)24)6-9-21(10-7-18)16(23)15-11-14(3)19-20(15)4/h11,13H,5-10,12H2,1-4H3
• InChIKey: BRQWHLILNIMJIA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-(1,3-dimethyl-1H-pyrazole-5-carbonyl)-3-(3-methylbutyl)-1-oxa-3,8-diazaspiro[4.5]decan-2-one
• IUPAC传统名: 8-(2,5-dimethylpyrazole-3-carbonyl)-3-(3-methylbutyl)-1-oxa-3,8-diazaspiro[4.5]decan-2-one
• 别名: 8-[(1,3-dimethyl-1H-pyrazol-5-yl)carbonyl]-3-(3-methylbutyl)-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): 0.98650265
• LogD (pH = 7.4): 0.98662156
• Log P: 0.98662305
• 摩尔折射率: 105.9909 cm^3
• 极化性: 36.090515 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: 0.83
• LOG S: -2.45
• 极化表面积: 67.67 Å^2
• 可自由旋转的化学键: 4