8-(2-ethyl-4-methyl-1,3-oxazole-5-carbonyl)-1-oxa-3,8-diazaspiro[4.6]undecan-2-one

• ChemBase编号: 697294
• 分子式: C15H21N3O4
• 平均质量: 307.34494
• 单一同位素质量: 307.15320617
• SMILES: c1(C(=O)N2CCC3(OC(=O)NC3)CCC2)c(nc(o1)CC)C
• Canonical SMILES: CCc1oc(c(n1)C)C(=O)N1CCCC2(CC1)CNC(=O)O2
• InChI: InChI=1S/C15H21N3O4/c1-3-11-17-10(2)12(21-11)13(19)18-7-4-5-15(6-8-18)9-16-14(20)22-15/h3-9H2,1-2H3,(H,16,20)
• InChIKey: QONQSAGPFWWETE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-(2-ethyl-4-methyl-1,3-oxazole-5-carbonyl)-1-oxa-3,8-diazaspiro[4.6]undecan-2-one
• IUPAC传统名: 8-(2-ethyl-4-methyl-1,3-oxazole-5-carbonyl)-1-oxa-3,8-diazaspiro[4.6]undecan-2-one
• 别名: 8-[(2-ethyl-4-methyl-1,3-oxazol-5-yl)carbonyl]-1-oxa-3,8-diazaspiro[4.6]undecan-2-one

理论计算性质

JChem

• Acid pKa: 12.285588
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.007022715
• LogD (pH = 7.4): 0.0070184567
• Log P: 0.007023473
• 摩尔折射率: 78.1902 cm^3
• 极化性: 29.82358 Å^3
• 极化表面积: 84.67 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: -0.59
• LOG S: -2.25
• 极化表面积: 84.67 Å^2
• 可自由旋转的化学键: 2