1-(benzyloxy)-8-(3-methylfuran-2-carbonyl)-1,8-diazaspiro[4.5]decan-2-one

• ChemBase编号: 342686
• 分子式: C21H24N2O4
• 平均质量: 368.42626
• 单一同位素质量: 368.17360726
• SMILES: N1(C2(CCN(C(=O)c3c(cco3)C)CC2)CCC1=O)OCc1ccccc1
• Canonical SMILES: O=C1CCC2(N1OCc1ccccc1)CCN(CC2)C(=O)c1occc1C
• InChI: InChI=1S/C21H24N2O4/c1-16-8-14-26-19(16)20(25)22-12-10-21(11-13-22)9-7-18(24)23(21)27-15-17-5-3-2-4-6-17/h2-6,8,14H,7,9-13,15H2,1H3
• InChIKey: WYCAZPAMZPFBMU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(benzyloxy)-8-(3-methylfuran-2-carbonyl)-1,8-diazaspiro[4.5]decan-2-one
• IUPAC传统名: 1-(benzyloxy)-8-(3-methylfuran-2-carbonyl)-1,8-diazaspiro[4.5]decan-2-one
• 别名: 1-(benzyloxy)-8-(3-methyl-2-furoyl)-1,8-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): 2.1249545
• LogD (pH = 7.4): 2.1249545
• Log P: 2.1249545
• 摩尔折射率: 100.8319 cm^3
• 极化性: 38.42874 Å^3
• 极化表面积: 62.99 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.12
• LOG S: -3.7
• 极化表面积: 62.99 Å^2
• 可自由旋转的化学键: 4