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

• ChemBase编号: 667707
• 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)CC(CC)CC)CC2)ncoc1CC
• Canonical SMILES: CCC(CN1CC2(OC1=O)CCN(CC2)C(=O)c1ncoc1CC)CC
• InChI: InChI=1S/C19H29N3O4/c1-4-14(5-2)11-22-12-19(26-18(22)24)7-9-21(10-8-19)17(23)16-15(6-3)25-13-20-16/h13-14H,4-12H2,1-3H3
• InChIKey: QHMBGFUSLJPVPK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-(5-ethyl-1,3-oxazole-4-carbonyl)-3-(2-ethylbutyl)-1-oxa-3,8-diazaspiro[4.5]decan-2-one
• IUPAC传统名: 8-(5-ethyl-1,3-oxazole-4-carbonyl)-3-(2-ethylbutyl)-1-oxa-3,8-diazaspiro[4.5]decan-2-one
• 别名: 3-(2-ethylbutyl)-8-[(5-ethyl-1,3-oxazol-4-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): 2.0797396
• LogD (pH = 7.4): 2.0797396
• Log P: 2.0797396
• 摩尔折射率: 97.1536 cm^3
• 极化性: 37.20737 Å^3
• 极化表面积: 75.88 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 2.04
• LOG S: -3.59
• 极化表面积: 75.88 Å^2
• 可自由旋转的化学键: 6