2-(5-methyl-1,2-oxazole-3-carbonyl)-7-(oxan-4-yl)-2,7-diazaspiro[4.5]decan-6-one

• ChemBase编号: 665211
• 分子式: C18H25N3O4
• 平均质量: 347.4088
• 单一同位素质量: 347.1845063
• SMILES: c1(C(=O)N2CC3(C(=O)N(C4CCOCC4)CCC3)CC2)noc(c1)C
• Canonical SMILES: Cc1onc(c1)C(=O)N1CCC2(C1)CCCN(C2=O)C1CCOCC1
• InChI: InChI=1S/C18H25N3O4/c1-13-11-15(19-25-13)16(22)20-8-6-18(12-20)5-2-7-21(17(18)23)14-3-9-24-10-4-14/h11,14H,2-10,12H2,1H3
• InChIKey: AFWNVIWFKOWOLE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(5-methyl-1,2-oxazole-3-carbonyl)-7-(oxan-4-yl)-2,7-diazaspiro[4.5]decan-6-one
• IUPAC传统名: 2-(5-methyl-1,2-oxazole-3-carbonyl)-7-(oxan-4-yl)-2,7-diazaspiro[4.5]decan-6-one
• 别名: 2-[(5-methyl-3-isoxazolyl)carbonyl]-7-(tetrahydro-2H-pyran-4-yl)-2,7-diazaspiro[4.5]decan-6-one

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.13428847
• LogD (pH = 7.4): 0.1342904
• Log P: 0.13429043
• 摩尔折射率: 92.2379 cm^3
• 极化性: 34.66792 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: -1.01
• LOG S: -2.18
• 极化表面积: 75.88 Å^2
• 可自由旋转的化学键: 2