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

• ChemBase编号: 585338
• 分子式: C20H33N3O4
• 平均质量: 379.49372
• 单一同位素质量: 379.24710655
• SMILES: C1(=O)N(CC2(O1)CCN(C(=O)C1ON=C(C1)C(C)C)CC2)CC(CC)CC
• Canonical SMILES: CCC(CN1CC2(OC1=O)CCN(CC2)C(=O)C1ON=C(C1)C(C)C)CC
• InChI: InChI=1S/C20H33N3O4/c1-5-15(6-2)12-23-13-20(26-19(23)25)7-9-22(10-8-20)18(24)17-11-16(14(3)4)21-27-17/h14-15,17H,5-13H2,1-4H3
• InChIKey: RSAAZJQIIOZQPE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(2-ethylbutyl)-8-[3-(propan-2-yl)-4,5-dihydro-1,2-oxazole-5-carbonyl]-1-oxa-3,8-diazaspiro[4.5]decan-2-one
• IUPAC传统名: 3-(2-ethylbutyl)-8-(3-isopropyl-4,5-dihydro-1,2-oxazole-5-carbonyl)-1-oxa-3,8-diazaspiro[4.5]decan-2-one
• 别名: 3-(2-ethylbutyl)-8-[(3-isopropyl-4,5-dihydroisoxazol-5-yl)carbonyl]-1-oxa-3,8-diazaspiro[4.5]decan-2-one

理论计算性质

JChem

• Acid pKa: 15.381661
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.7593436
• LogD (pH = 7.4): 2.7645426
• Log P: 2.764609
• 摩尔折射率: 101.4987 cm^3
• 极化性: 39.94851 Å^3
• 极化表面积: 71.44 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: 3.96
• LOG S: -5.35
• 极化表面积: 71.44 Å^2
• 可自由旋转的化学键: 6