8-[5-(hydroxymethyl)furan-2-carbonyl]-3-(2-phenoxyethyl)-1-oxa-3,8-diazaspiro[4.5]decan-2-one

• ChemBase编号: 554901
• 分子式: C21H24N2O6
• 平均质量: 400.42506
• 单一同位素质量: 400.1634365
• SMILES: C1(=O)N(CC2(O1)CCN(C(=O)c1oc(cc1)CO)CC2)CCOc1ccccc1
• Canonical SMILES: OCc1ccc(o1)C(=O)N1CCC2(CC1)OC(=O)N(C2)CCOc1ccccc1
• InChI: InChI=1S/C21H24N2O6/c24-14-17-6-7-18(28-17)19(25)22-10-8-21(9-11-22)15-23(20(26)29-21)12-13-27-16-4-2-1-3-5-16/h1-7,24H,8-15H2
• InChIKey: ILKPCLJHSJXYRZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-[5-(hydroxymethyl)furan-2-carbonyl]-3-(2-phenoxyethyl)-1-oxa-3,8-diazaspiro[4.5]decan-2-one
• IUPAC传统名: 8-[5-(hydroxymethyl)furan-2-carbonyl]-3-(2-phenoxyethyl)-1-oxa-3,8-diazaspiro[4.5]decan-2-one
• 别名: 8-[5-(hydroxymethyl)-2-furoyl]-3-(2-phenoxyethyl)-1-oxa-3,8-diazaspiro[4.5]decan-2-one

理论计算性质

JChem

• Acid pKa: 13.64104
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.7534212
• LogD (pH = 7.4): 0.75342095
• Log P: 0.75342125
• 摩尔折射率: 103.8328 cm^3
• 极化性: 39.869183 Å^3
• 极化表面积: 92.45 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: 6
• 质子供体: 1
• Log P: 1.38
• LOG S: -3.3
• 极化表面积: 92.45 Å^2
• 可自由旋转的化学键: 6