8-(3-methyl-1,2-oxazole-5-carbonyl)-3-(pentan-2-yl)-1-oxa-3,8-diazaspiro[4.5]decan-2-one

• ChemBase编号: 672253
• 分子式: C17H25N3O4
• 平均质量: 335.3981
• 单一同位素质量: 335.1845063
• SMILES: c1(C(=O)N2CCC3(OC(=O)N(C3)C(CCC)C)CC2)onc(c1)C
• Canonical SMILES: CCCC(N1CC2(OC1=O)CCN(CC2)C(=O)c1onc(c1)C)C
• InChI: InChI=1S/C17H25N3O4/c1-4-5-13(3)20-11-17(23-16(20)22)6-8-19(9-7-17)15(21)14-10-12(2)18-24-14/h10,13H,4-9,11H2,1-3H3
• InChIKey: BUVWWCIIABBWAD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-(3-methyl-1,2-oxazole-5-carbonyl)-3-(pentan-2-yl)-1-oxa-3,8-diazaspiro[4.5]decan-2-one
• IUPAC传统名: 8-(3-methyl-1,2-oxazole-5-carbonyl)-3-(pentan-2-yl)-1-oxa-3,8-diazaspiro[4.5]decan-2-one
• 别名: 3-(1-methylbutyl)-8-[(3-methylisoxazol-5-yl)carbonyl]-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: 0
• LogD (pH = 5.5): 1.0528632
• LogD (pH = 7.4): 1.0528643
• Log P: 1.0528643
• 摩尔折射率: 88.3997 cm^3
• 极化性: 33.54914 Å^3
• 极化表面积: 75.88 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 0.74
• LOG S: -2.28
• 极化表面积: 75.88 Å^2
• 可自由旋转的化学键: 4