3-methyl-8-[2-(3-methyl-1,2-oxazol-5-yl)acetyl]-1-oxa-3,8-diazaspiro[4.6]undecan-2-one

• ChemBase编号: 356350
• 分子式: C15H21N3O4
• 平均质量: 307.34494
• 单一同位素质量: 307.15320617
• SMILES: C1(=O)N(CC2(O1)CCN(C(=O)Cc1onc(c1)C)CCC2)C
• Canonical SMILES: Cc1noc(c1)CC(=O)N1CCCC2(CC1)CN(C(=O)O2)C
• InChI: InChI=1S/C15H21N3O4/c1-11-8-12(22-16-11)9-13(19)18-6-3-4-15(5-7-18)10-17(2)14(20)21-15/h8H,3-7,9-10H2,1-2H3
• InChIKey: OAVFMVTYMVNIAL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.19008645
• LogD (pH = 7.4): -0.1900817
• Log P: -0.19008164
• 摩尔折射率: 78.8033 cm^3
• 极化性: 30.09011 Å^3
• 极化表面积: 75.88 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: 0
• Log P: 0.1
• LOG S: -2.84
• 极化表面积: 75.88 Å^2
• 可自由旋转的化学键: 2