8-[(dimethyl-1,2-oxazol-4-yl)methyl]-1-oxa-3,8-diazaspiro[4.6]undecan-2-one

• ChemBase编号: 824435
• 分子式: C14H21N3O3
• 平均质量: 279.33484
• 单一同位素质量: 279.15829155
• SMILES: c1(c(onc1C)C)CN1CCC2(OC(=O)NC2)CCC1
• Canonical SMILES: O=C1NCC2(O1)CCCN(CC2)Cc1c(C)noc1C
• InChI: InChI=1S/C14H21N3O3/c1-10-12(11(2)20-16-10)8-17-6-3-4-14(5-7-17)9-15-13(18)19-14/h3-9H2,1-2H3,(H,15,18)
• InChIKey: JQESIGDZBJYEGG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.686883
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -2.4366508
• LogD (pH = 7.4): -0.709168
• Log P: 0.52904147
• 摩尔折射率: 74.7983 cm^3
• 极化性: 28.430098 Å^3
• 极化表面积: 67.6 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: 0.93
• LOG S: -1.02
• 极化表面积: 67.6 Å^2
• 可自由旋转的化学键: 2