2-[(dimethyl-1,2-oxazol-4-yl)methyl]-8-(5-ethenylpyridin-2-yl)-2,8-diazaspiro[4.5]decan-3-one

• ChemBase编号: 743617
• 分子式: C21H26N4O2
• 平均质量: 366.45674
• 单一同位素质量: 366.20557609
• SMILES: c1(CN2C(=O)CC3(C2)CCN(c2ncc(C=C)cc2)CC3)c(onc1C)C
• Canonical SMILES: C=Cc1ccc(nc1)N1CCC2(CC1)CN(C(=O)C2)Cc1c(C)noc1C
• InChI: InChI=1S/C21H26N4O2/c1-4-17-5-6-19(22-12-17)24-9-7-21(8-10-24)11-20(26)25(14-21)13-18-15(2)23-27-16(18)3/h4-6,12H,1,7-11,13-14H2,2-3H3
• InChIKey: SRYSFULIZMTWDO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(dimethyl-1,2-oxazol-4-yl)methyl]-8-(5-ethenylpyridin-2-yl)-2,8-diazaspiro[4.5]decan-3-one
• IUPAC传统名: 2-[(dimethyl-1,2-oxazol-4-yl)methyl]-8-(5-ethenylpyridin-2-yl)-2,8-diazaspiro[4.5]decan-3-one
• 别名: 2-[(3,5-dimethyl-4-isoxazolyl)methyl]-8-(5-vinyl-2-pyridinyl)-2,8-diazaspiro[4.5]decan-3-one

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.3869412
• LogD (pH = 7.4): 2.0325673
• Log P: 2.0547016
• 摩尔折射率: 106.6864 cm^3
• 极化性: 39.51222 Å^3
• 极化表面积: 62.47 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.35
• LOG S: -3.88
• 极化表面积: 62.47 Å^2
• 可自由旋转的化学键: 4