8-{[3-(5-methylfuran-2-yl)phenyl]methyl}-1-oxa-3,8-diazaspiro[4.6]undecan-2-one

• ChemBase编号: 392564
• 分子式: C20H24N2O3
• 平均质量: 340.41616
• 单一同位素质量: 340.17869264
• SMILES: c1(oc(cc1)C)c1cc(CN2CCC3(OC(=O)NC3)CCC2)ccc1
• Canonical SMILES: O=C1NCC2(O1)CCCN(CC2)Cc1cccc(c1)c1ccc(o1)C
• InChI: InChI=1S/C20H24N2O3/c1-15-6-7-18(24-15)17-5-2-4-16(12-17)13-22-10-3-8-20(9-11-22)14-21-19(23)25-20/h2,4-7,12H,3,8-11,13-14H2,1H3,(H,21,23)
• InChIKey: GXRJKMGTYDDFBN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-{[3-(5-methylfuran-2-yl)phenyl]methyl}-1-oxa-3,8-diazaspiro[4.6]undecan-2-one
• IUPAC传统名: 8-{[3-(5-methylfuran-2-yl)phenyl]methyl}-1-oxa-3,8-diazaspiro[4.6]undecan-2-one
• 别名: 8-[3-(5-methyl-2-furyl)benzyl]-1-oxa-3,8-diazaspiro[4.6]undecan-2-one

理论计算性质

JChem

• 极化表面积: 54.71 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true
• Acid pKa: 13.3578615
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): -0.5102468
• LogD (pH = 7.4): 1.0303702
• Log P: 2.740598
• 摩尔折射率: 96.2919 cm^3
• 极化性: 38.449024 Å^3

Provided by Chembridge

• 极化表面积: 54.71 Å^2
• 可自由旋转的化学键: 3
• 质子受体: 4
• 质子供体: 1
• Log P: 3.68
• LOG S: -3.82