2-ethyl-8-[(2-methyl-1,3-oxazol-4-yl)methyl]-2,8-diazaspiro[4.5]decan-3-one

• ChemBase编号: 724405
• 分子式: C15H23N3O2
• 平均质量: 277.36202
• 单一同位素质量: 277.17902699
• SMILES: N1(C(=O)CC2(C1)CCN(Cc1nc(oc1)C)CC2)CC
• Canonical SMILES: CCN1CC2(CC1=O)CCN(CC2)Cc1coc(n1)C
• InChI: InChI=1S/C15H23N3O2/c1-3-18-11-15(8-14(18)19)4-6-17(7-5-15)9-13-10-20-12(2)16-13/h10H,3-9,11H2,1-2H3
• InChIKey: OOMYOTNAMBUWPZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-ethyl-8-[(2-methyl-1,3-oxazol-4-yl)methyl]-2,8-diazaspiro[4.5]decan-3-one
• IUPAC传统名: 2-ethyl-8-[(2-methyl-1,3-oxazol-4-yl)methyl]-2,8-diazaspiro[4.5]decan-3-one
• 别名: 2-ethyl-8-[(2-methyl-1,3-oxazol-4-yl)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): -1.9058708
• LogD (pH = 7.4): -0.38046095
• Log P: -0.14214678
• 摩尔折射率: 76.5383 cm^3
• 极化性: 29.616926 Å^3
• 极化表面积: 49.58 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 0.21
• LOG S: -2.71
• 极化表面积: 49.58 Å^2
• 可自由旋转的化学键: 3