9-(5-ethyl-1,3-oxazole-4-carbonyl)-2-(pyridin-4-ylmethyl)-2,9-diazaspiro[5.5]undecan-3-one

• ChemBase编号: 438969
• 分子式: C21H26N4O3
• 平均质量: 382.45614
• 单一同位素质量: 382.20049071
• SMILES: c1(C(=O)N2CCC3(CN(C(=O)CC3)Cc3ccncc3)CC2)ncoc1CC
• Canonical SMILES: CCc1ocnc1C(=O)N1CCC2(CC1)CCC(=O)N(C2)Cc1ccncc1
• InChI: InChI=1S/C21H26N4O3/c1-2-17-19(23-15-28-17)20(27)24-11-7-21(8-12-24)6-3-18(26)25(14-21)13-16-4-9-22-10-5-16/h4-5,9-10,15H,2-3,6-8,11-14H2,1H3
• InChIKey: GJHLYPILCNQJIX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 9-(5-ethyl-1,3-oxazole-4-carbonyl)-2-(pyridin-4-ylmethyl)-2,9-diazaspiro[5.5]undecan-3-one
• IUPAC传统名: 9-(5-ethyl-1,3-oxazole-4-carbonyl)-2-(pyridin-4-ylmethyl)-2,9-diazaspiro[5.5]undecan-3-one
• 别名: 9-[(5-ethyl-1,3-oxazol-4-yl)carbonyl]-2-(pyridin-4-ylmethyl)-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): 0.6028038
• LogD (pH = 7.4): 0.7107881
• Log P: 0.7124077
• 摩尔折射率: 104.5587 cm^3
• 极化性: 39.65112 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: -0.32
• LOG S: -1.73
• 极化表面积: 79.54 Å^2
• 可自由旋转的化学键: 4