2-ethyl-9-[(3-methyl-1,2-oxazol-5-yl)methyl]-2,9-diazaspiro[5.5]undecan-3-one

• ChemBase编号: 834002
• 分子式: C16H25N3O2
• 平均质量: 291.3886
• 单一同位素质量: 291.19467706
• SMILES: N1(C(=O)CCC2(C1)CCN(Cc1onc(c1)C)CC2)CC
• Canonical SMILES: CCN1CC2(CCN(CC2)Cc2onc(c2)C)CCC1=O
• InChI: InChI=1S/C16H25N3O2/c1-3-19-12-16(5-4-15(19)20)6-8-18(9-7-16)11-14-10-13(2)17-21-14/h10H,3-9,11-12H2,1-2H3
• InChIKey: FUMWGRYBJIFLTE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-ethyl-9-[(3-methyl-1,2-oxazol-5-yl)methyl]-2,9-diazaspiro[5.5]undecan-3-one
• IUPAC传统名: 2-ethyl-9-[(3-methyl-1,2-oxazol-5-yl)methyl]-2,9-diazaspiro[5.5]undecan-3-one
• 别名: 2-ethyl-9-[(3-methylisoxazol-5-yl)methyl]-2,9-diazaspiro[5.5]undecan-3-one

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -2.0090964
• LogD (pH = 7.4): -0.23609804
• Log P: 0.57191056
• 摩尔折射率: 82.4224 cm^3
• 极化性: 31.454874 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: 0.8
• LOG S: -2.01
• 极化表面积: 49.58 Å^2
• 可自由旋转的化学键: 3