8-(1-ethyl-5-methyl-1H-pyrazole-4-carbonyl)-3-(2-ethylbutyl)-1-oxa-3,8-diazaspiro[4.5]decan-2-one

• ChemBase编号: 723814
• 分子式: C20H32N4O3
• 平均质量: 376.49308
• 单一同位素质量: 376.2474409
• SMILES: c1(C(=O)N2CCC3(OC(=O)N(C3)CC(CC)CC)CC2)c(n(nc1)CC)C
• Canonical SMILES: CCC(CN1CC2(OC1=O)CCN(CC2)C(=O)c1cnn(c1C)CC)CC
• InChI: InChI=1S/C20H32N4O3/c1-5-16(6-2)13-23-14-20(27-19(23)26)8-10-22(11-9-20)18(25)17-12-21-24(7-3)15(17)4/h12,16H,5-11,13-14H2,1-4H3
• InChIKey: RQIBWMNBERCSKC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-(1-ethyl-5-methyl-1H-pyrazole-4-carbonyl)-3-(2-ethylbutyl)-1-oxa-3,8-diazaspiro[4.5]decan-2-one
• IUPAC传统名: 8-(1-ethyl-5-methylpyrazole-4-carbonyl)-3-(2-ethylbutyl)-1-oxa-3,8-diazaspiro[4.5]decan-2-one
• 别名: 3-(2-ethylbutyl)-8-[(1-ethyl-5-methyl-1H-pyrazol-4-yl)carbonyl]-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): 2.0140994
• LogD (pH = 7.4): 2.014143
• Log P: 2.0141435
• 摩尔折射率: 115.9442 cm^3
• 极化性: 39.758152 Å^3
• 极化表面积: 67.67 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.51
• LOG S: -4.09
• 极化表面积: 67.67 Å^2
• 可自由旋转的化学键: 6