8-(dimethyl-1,2-oxazole-4-carbonyl)-2-[2-(pyridin-2-yl)ethyl]-2,8-diazaspiro[5.5]undecan-3-one

• ChemBase编号: 702781
• 分子式: C22H28N4O3
• 平均质量: 396.48272
• 单一同位素质量: 396.21614078
• SMILES: c1(C(=O)N2CC3(CN(C(=O)CC3)CCc3ncccc3)CCC2)c(onc1C)C
• Canonical SMILES: O=C1CCC2(CN1CCc1ccccn1)CCCN(C2)C(=O)c1c(C)noc1C
• InChI: InChI=1S/C22H28N4O3/c1-16-20(17(2)29-24-16)21(28)26-12-5-9-22(15-26)10-7-19(27)25(14-22)13-8-18-6-3-4-11-23-18/h3-4,6,11H,5,7-10,12-15H2,1-2H3
• InChIKey: XEQTYNUCZMJNPW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-(dimethyl-1,2-oxazole-4-carbonyl)-2-[2-(pyridin-2-yl)ethyl]-2,8-diazaspiro[5.5]undecan-3-one
• IUPAC传统名: 8-(dimethyl-1,2-oxazole-4-carbonyl)-2-[2-(pyridin-2-yl)ethyl]-2,8-diazaspiro[5.5]undecan-3-one
• 别名: 8-[(3,5-dimethylisoxazol-4-yl)carbonyl]-2-(2-pyridin-2-ylethyl)-2,8-diazaspiro[5.5]undecan-3-one

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.78846896
• LogD (pH = 7.4): 0.8318667
• Log P: 0.8324512
• 摩尔折射率: 109.754 cm^3
• 极化性: 41.410892 Å^3
• 极化表面积: 79.54 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: 5
• 质子供体: 0
• Log P: 0.25
• LOG S: -2.31
• 极化表面积: 79.54 Å^2
• 可自由旋转的化学键: 4