8-(5-ethyl-1,3-oxazole-4-carbonyl)-2-(pyridin-3-ylmethyl)-2,8-diazaspiro[5.5]undecan-3-one

• ChemBase编号: 456958
• 分子式: C21H26N4O3
• 平均质量: 382.45614
• 单一同位素质量: 382.20049071
• SMILES: c1(C(=O)N2CC3(CN(C(=O)CC3)Cc3cnccc3)CCC2)ncoc1CC
• Canonical SMILES: CCc1ocnc1C(=O)N1CCCC2(C1)CCC(=O)N(C2)Cc1cccnc1
• InChI: InChI=1S/C21H26N4O3/c1-2-17-19(23-15-28-17)20(27)24-10-4-7-21(13-24)8-6-18(26)25(14-21)12-16-5-3-9-22-11-16/h3,5,9,11,15H,2,4,6-8,10,12-14H2,1H3
• InChIKey: LJFFOVVFMIMMIA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-(5-ethyl-1,3-oxazole-4-carbonyl)-2-(pyridin-3-ylmethyl)-2,8-diazaspiro[5.5]undecan-3-one
• IUPAC传统名: 8-(5-ethyl-1,3-oxazole-4-carbonyl)-2-(pyridin-3-ylmethyl)-2,8-diazaspiro[5.5]undecan-3-one
• 别名: 8-[(5-ethyl-1,3-oxazol-4-yl)carbonyl]-2-(pyridin-3-ylmethyl)-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): 0.7960407
• LogD (pH = 7.4): 0.8673055
• Log P: 0.86831516
• 摩尔折射率: 104.4047 cm^3
• 极化性: 39.651367 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: -0.19
• LOG S: -1.84
• 极化表面积: 79.54 Å^2
• 可自由旋转的化学键: 4