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

• ChemBase编号: 757080
• 分子式: C20H31N3O4
• 平均质量: 377.47784
• 单一同位素质量: 377.23145649
• SMILES: c1(C(=O)N2CCC3(OC(=O)N(C3)CC(CC)CC)CC2)c(nc(o1)CC)C
• Canonical SMILES: CCC(CN1CC2(OC1=O)CCN(CC2)C(=O)c1oc(nc1C)CC)CC
• InChI: InChI=1S/C20H31N3O4/c1-5-15(6-2)12-23-13-20(27-19(23)25)8-10-22(11-9-20)18(24)17-14(4)21-16(7-3)26-17/h15H,5-13H2,1-4H3
• InChIKey: DUWIAIMWZNUXPE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-(2-ethyl-4-methyl-1,3-oxazole-5-carbonyl)-3-(2-ethylbutyl)-1-oxa-3,8-diazaspiro[4.5]decan-2-one
• IUPAC传统名: 8-(2-ethyl-4-methyl-1,3-oxazole-5-carbonyl)-3-(2-ethylbutyl)-1-oxa-3,8-diazaspiro[4.5]decan-2-one
• 别名: 3-(2-ethylbutyl)-8-[(2-ethyl-4-methyl-1,3-oxazol-5-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): 1.8467767
• LogD (pH = 7.4): 1.8467773
• Log P: 1.8467773
• 摩尔折射率: 101.3885 cm^3
• 极化性: 38.964813 Å^3
• 极化表面积: 75.88 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: 5
• 质子供体: 0
• Log P: 1.72
• LOG S: -3.42
• 极化表面积: 75.88 Å^2
• 可自由旋转的化学键: 6