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

• ChemBase编号: 653516
• 分子式: C16H23N3O3
• 平均质量: 305.37212
• 单一同位素质量: 305.17394161
• SMILES: c1(C(=O)N2CCC3(CN(C(=O)C3)C)CC2)c(nc(o1)CC)C
• Canonical SMILES: CCc1nc(c(o1)C(=O)N1CCC2(CC1)CC(=O)N(C2)C)C
• InChI: InChI=1S/C16H23N3O3/c1-4-12-17-11(2)14(22-12)15(21)19-7-5-16(6-8-19)9-13(20)18(3)10-16/h4-10H2,1-3H3
• InChIKey: JWEBKVUUPLWJNB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-(2-ethyl-4-methyl-1,3-oxazole-5-carbonyl)-2-methyl-2,8-diazaspiro[4.5]decan-3-one
• IUPAC传统名: 8-(2-ethyl-4-methyl-1,3-oxazole-5-carbonyl)-2-methyl-2,8-diazaspiro[4.5]decan-3-one
• 别名: 8-[(2-ethyl-4-methyl-1,3-oxazol-5-yl)carbonyl]-2-methyl-2,8-diazaspiro[4.5]decan-3-one

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.47192466
• LogD (pH = 7.4): -0.47192383
• Log P: -0.47192383
• 摩尔折射率: 81.7369 cm^3
• 极化性: 30.911364 Å^3
• 极化表面积: 66.65 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: -1.02
• LOG S: -1.87
• 极化表面积: 66.65 Å^2
• 可自由旋转的化学键: 2