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

• ChemBase编号: 323854
• 分子式: C19H29N3O4
• 平均质量: 363.45126
• 单一同位素质量: 363.21580642
• SMILES: c1(C(=O)N2CCC3(OC(=O)N(C3)C(CCC)C)CC2)c(onc1CC)C
• Canonical SMILES: CCCC(N1CC2(OC1=O)CCN(CC2)C(=O)c1c(CC)noc1C)C
• InChI: InChI=1S/C19H29N3O4/c1-5-7-13(3)22-12-19(25-18(22)24)8-10-21(11-9-19)17(23)16-14(4)26-20-15(16)6-2/h13H,5-12H2,1-4H3
• InChIKey: LSCPUUNJGHTYDP-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-(pentan-2-yl)-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-(pentan-2-yl)-1-oxa-3,8-diazaspiro[4.5]decan-2-one
• 别名: 8-[(3-ethyl-5-methylisoxazol-4-yl)carbonyl]-3-(1-methylbutyl)-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): 2.0329535
• LogD (pH = 7.4): 2.0329604
• Log P: 2.0329604
• 摩尔折射率: 98.2988 cm^3
• 极化性: 37.13044 Å^3
• 极化表面积: 75.88 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 1.93
• LOG S: -3.5
• 极化表面积: 75.88 Å^2
• 可自由旋转的化学键: 5