9-(dimethyl-1,2-oxazole-4-carbonyl)-2-[2-(pyridin-4-yl)ethyl]-2,9-diazaspiro[5.5]undecan-3-one

• ChemBase编号: 621577
• 分子式: C22H28N4O3
• 平均质量: 396.48272
• 单一同位素质量: 396.21614078
• SMILES: c1(C(=O)N2CCC3(CN(C(=O)CC3)CCc3ccncc3)CC2)c(onc1C)C
• Canonical SMILES: O=C1CCC2(CN1CCc1ccncc1)CCN(CC2)C(=O)c1c(C)noc1C
• InChI: InChI=1S/C22H28N4O3/c1-16-20(17(2)29-24-16)21(28)25-13-8-22(9-14-25)7-3-19(27)26(15-22)12-6-18-4-10-23-11-5-18/h4-5,10-11H,3,6-9,12-15H2,1-2H3
• InChIKey: CTINLFWFVCREOU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 9-(dimethyl-1,2-oxazole-4-carbonyl)-2-[2-(pyridin-4-yl)ethyl]-2,9-diazaspiro[5.5]undecan-3-one
• IUPAC传统名: 9-(dimethyl-1,2-oxazole-4-carbonyl)-2-[2-(pyridin-4-yl)ethyl]-2,9-diazaspiro[5.5]undecan-3-one
• 别名: 9-[(3,5-dimethylisoxazol-4-yl)carbonyl]-2-(2-pyridin-4-ylethyl)-2,9-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): 0.5304184
• LogD (pH = 7.4): 0.64498407
• Log P: 0.64672035
• 摩尔折射率: 110.4858 cm^3
• 极化性: 41.41025 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: 0.12
• LOG S: -2.2
• 极化表面积: 79.54 Å^2
• 可自由旋转的化学键: 4