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

• ChemBase编号: 540482
• 分子式: C15H21N3O4
• 平均质量: 307.34494
• 单一同位素质量: 307.15320617
• SMILES: c1(CC(=O)N2CCC3(OC(=O)NC3)CCC2)c(onc1C)C
• Canonical SMILES: O=C1NCC2(O1)CCCN(CC2)C(=O)Cc1c(C)noc1C
• InChI: InChI=1S/C15H21N3O4/c1-10-12(11(2)22-17-10)8-13(19)18-6-3-4-15(5-7-18)9-16-14(20)21-15/h3-9H2,1-2H3,(H,16,20)
• InChIKey: BWKZQSJQRVIRJF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.295166
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.13424522
• LogD (pH = 7.4): -0.134203
• Log P: -0.1341975
• 摩尔折射率: 79.1788 cm^3
• 极化性: 30.016531 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: 0.62
• LOG S: -1.97
• 极化表面积: 84.67 Å^2
• 可自由旋转的化学键: 2