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

• ChemBase编号: 821580
• 分子式: C18H27N3O4
• 平均质量: 349.42468
• 单一同位素质量: 349.20015636
• SMILES: c1(C(=O)N2CCC3(OC(=O)N(C3)C(CCC)C)CC2)c(onc1C)C
• Canonical SMILES: CCCC(N1CC2(OC1=O)CCN(CC2)C(=O)c1c(C)noc1C)C
• InChI: InChI=1S/C18H27N3O4/c1-5-6-12(2)21-11-18(24-17(21)23)7-9-20(10-8-18)16(22)15-13(3)19-25-14(15)4/h12H,5-11H2,1-4H3
• InChIKey: UYNNLDQMPXXEHN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 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): 1.3324152
• LogD (pH = 7.4): 1.3324244
• Log P: 1.3324245
• 摩尔折射率: 93.6719 cm^3
• 极化性: 35.300793 Å^3

Provided by Chembridge

• 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: 1.4
• LOG S: -2.94