3-[(dimethyl-1,2-oxazol-4-yl)methyl]-1-oxa-3,8-diazaspiro[4.5]decan-2-one

• ChemBase编号: 693646
• 分子式: C13H19N3O3
• 平均质量: 265.30826
• 单一同位素质量: 265.14264148
• SMILES: c1(CN2C(=O)OC3(C2)CCNCC3)c(onc1C)C
• Canonical SMILES: O=C1OC2(CN1Cc1c(C)noc1C)CCNCC2
• InChI: InChI=1S/C13H19N3O3/c1-9-11(10(2)19-15-9)7-16-8-13(18-12(16)17)3-5-14-6-4-13/h14H,3-8H2,1-2H3
• InChIKey: SHGCISDTLAEZAZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(dimethyl-1,2-oxazol-4-yl)methyl]-1-oxa-3,8-diazaspiro[4.5]decan-2-one
• IUPAC传统名: 3-[(dimethyl-1,2-oxazol-4-yl)methyl]-1-oxa-3,8-diazaspiro[4.5]decan-2-one
• 别名: 3-[(3,5-dimethylisoxazol-4-yl)methyl]-1-oxa-3,8-diazaspiro[4.5]decan-2-one

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -3.3448844
• LogD (pH = 7.4): -2.4072561
• Log P: -0.1476931
• 摩尔折射率: 69.7557 cm^3
• 极化性: 26.600216 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: 0.78
• LOG S: -0.79
• 极化表面积: 67.6 Å^2
• 可自由旋转的化学键: 2