8-(5-methyl-1,3-oxazole-4-carbonyl)-3-(pentan-2-yl)-1-oxa-3,8-diazaspiro[4.5]decan-2-one

• ChemBase编号: 634761
• 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)ncoc1C
• Canonical SMILES: CCCC(N1CC2(OC1=O)CCN(CC2)C(=O)c1ncoc1C)C
• InChI: InChI=1S/C17H25N3O4/c1-4-5-12(2)20-10-17(24-16(20)22)6-8-19(9-7-17)15(21)14-13(3)23-11-18-14/h11-12H,4-10H2,1-3H3
• InChIKey: GGXFPQWUXYPFGO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

Provided by Chembridge

• LOG S: -2.48
• 极化表面积: 75.88 Å^2
• 可自由旋转的化学键: 4
• 质子受体: 5
• 质子供体: 0
• Log P: 0.98

JChem

• 摩尔折射率: 87.9758 cm^3
• 极化性: 33.548756 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
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.1642506
• LogD (pH = 7.4): 1.1642507
• Log P: 1.1642507