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

• ChemBase编号: 614372
• 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)Cc3ccncc3)CCC2)noc(c1)CC
• Canonical SMILES: CCc1onc(c1)C(=O)N1CCCC2(C1)CCC(=O)N(C2)Cc1ccncc1
• InChI: InChI=1S/C21H26N4O3/c1-2-17-12-18(23-28-17)20(27)24-11-3-7-21(14-24)8-4-19(26)25(15-21)13-16-5-9-22-10-6-16/h5-6,9-10,12H,2-4,7-8,11,13-15H2,1H3
• InChIKey: ZDRMMOZFGUXBOW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-(5-ethyl-1,2-oxazole-3-carbonyl)-2-(pyridin-4-ylmethyl)-2,8-diazaspiro[5.5]undecan-3-one
• IUPAC传统名: 8-(5-ethyl-1,2-oxazole-3-carbonyl)-2-(pyridin-4-ylmethyl)-2,8-diazaspiro[5.5]undecan-3-one
• 别名: 8-[(5-ethylisoxazol-3-yl)carbonyl]-2-(pyridin-4-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): 1.1813653
• LogD (pH = 7.4): 1.2893496
• Log P: 1.2909691
• 摩尔折射率: 105.1373 cm^3
• 极化性: 39.654114 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: -0.23
• LOG S: -1.8
• 极化表面积: 79.54 Å^2
• 可自由旋转的化学键: 4