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

• ChemBase编号: 586323
• 分子式: C20H31N3O4
• 平均质量: 377.47784
• 单一同位素质量: 377.23145649
• SMILES: c1(C(=O)N2CCC3(OC(=O)N(C3)CCCCCC)CC2)c(onc1CC)C
• Canonical SMILES: CCCCCCN1CC2(OC1=O)CCN(CC2)C(=O)c1c(CC)noc1C
• InChI: InChI=1S/C20H31N3O4/c1-4-6-7-8-11-23-14-20(26-19(23)25)9-12-22(13-10-20)18(24)17-15(3)27-21-16(17)5-2/h4-14H2,1-3H3
• InChIKey: VJGRPJFVBFYTNB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-(3-ethyl-5-methyl-1,2-oxazole-4-carbonyl)-3-hexyl-1-oxa-3,8-diazaspiro[4.5]decan-2-one
• IUPAC传统名: 8-(3-ethyl-5-methyl-1,2-oxazole-4-carbonyl)-3-hexyl-1-oxa-3,8-diazaspiro[4.5]decan-2-one
• 别名: 8-[(3-ethyl-5-methylisoxazol-4-yl)carbonyl]-3-hexyl-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): 2.5055158
• LogD (pH = 7.4): 2.5055225
• Log P: 2.5055227
• 摩尔折射率: 103.082 cm^3
• 极化性: 38.961742 Å^3
• 极化表面积: 75.88 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 2.65
• LOG S: -4.21
• 极化表面积: 75.88 Å^2
• 可自由旋转的化学键: 7