9-(5-ethyl-1,2-oxazole-3-carbonyl)-2-[2-(pyridin-3-yl)ethyl]-2,9-diazaspiro[5.5]undecan-3-one

• ChemBase编号: 743584
• 分子式: C22H28N4O3
• 平均质量: 396.48272
• 单一同位素质量: 396.21614078
• SMILES: c1(noc(c1)CC)C(=O)N1CCC2(CN(C(=O)CC2)CCc2cnccc2)CC1
• Canonical SMILES: CCc1onc(c1)C(=O)N1CCC2(CC1)CCC(=O)N(C2)CCc1cccnc1
• InChI: InChI=1S/C22H28N4O3/c1-2-18-14-19(24-29-18)21(28)25-12-8-22(9-13-25)7-5-20(27)26(16-22)11-6-17-4-3-10-23-15-17/h3-4,10,14-15H,2,5-9,11-13,16H2,1H3
• InChIKey: HLNCFUHDVWXYMC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 9-(5-ethyl-1,2-oxazole-3-carbonyl)-2-[2-(pyridin-3-yl)ethyl]-2,9-diazaspiro[5.5]undecan-3-one
• IUPAC传统名: 9-(5-ethyl-1,2-oxazole-3-carbonyl)-2-[2-(pyridin-3-yl)ethyl]-2,9-diazaspiro[5.5]undecan-3-one
• 别名: 9-[(5-ethylisoxazol-3-yl)carbonyl]-2-(2-pyridin-3-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): 1.3328422
• LogD (pH = 7.4): 1.4224176
• Log P: 1.423723
• 摩尔折射率: 110.0463 cm^3
• 极化性: 41.491207 Å^3
• 极化表面积: 79.54 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 0.19
• LOG S: -2.26
• 极化表面积: 79.54 Å^2
• 可自由旋转的化学键: 5