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

• ChemBase编号: 477995
• 分子式: C15H21N3O3
• 平均质量: 291.34554
• 单一同位素质量: 291.15829155
• SMILES: c1(C(=O)N2CCC3(CN(C(=O)C3)CC)CC2)ncoc1C
• Canonical SMILES: CCN1CC2(CC1=O)CCN(CC2)C(=O)c1ncoc1C
• InChI: InChI=1S/C15H21N3O3/c1-3-17-9-15(8-12(17)19)4-6-18(7-5-15)14(20)13-11(2)21-10-16-13/h10H,3-9H2,1-2H3
• InChIKey: HPUUIDHPDNCANL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-ethyl-8-(5-methyl-1,3-oxazole-4-carbonyl)-2,8-diazaspiro[4.5]decan-3-one
• IUPAC传统名: 2-ethyl-8-(5-methyl-1,3-oxazole-4-carbonyl)-2,8-diazaspiro[4.5]decan-3-one
• 别名: 2-ethyl-8-[(5-methyl-1,3-oxazol-4-yl)carbonyl]-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): -0.40467635
• LogD (pH = 7.4): -0.4046761
• Log P: -0.40467608
• 摩尔折射率: 77.7266 cm^3
• 极化性: 29.156183 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: -0.7
• LOG S: -2.04
• 极化表面积: 66.65 Å^2
• 可自由旋转的化学键: 2