7-[(6-methoxy-2H-chromen-3-yl)methyl]-1-oxa-3,7-diazaspiro[4.5]decan-2-one

• ChemBase编号: 517623
• 分子式: C18H22N2O4
• 平均质量: 330.37828
• 单一同位素质量: 330.15795719
• SMILES: C1(=O)OC2(CN(CC3=Cc4c(OC3)ccc(c4)OC)CCC2)CN1
• Canonical SMILES: COc1ccc2c(c1)C=C(CO2)CN1CCCC2(C1)CNC(=O)O2
• InChI: InChI=1S/C18H22N2O4/c1-22-15-3-4-16-14(8-15)7-13(10-23-16)9-20-6-2-5-18(12-20)11-19-17(21)24-18/h3-4,7-8H,2,5-6,9-12H2,1H3,(H,19,21)
• InChIKey: XRARVDMPJXRXFI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-[(6-methoxy-2H-chromen-3-yl)methyl]-1-oxa-3,7-diazaspiro[4.5]decan-2-one
• IUPAC传统名: 7-[(6-methoxy-2H-chromen-3-yl)methyl]-1-oxa-3,7-diazaspiro[4.5]decan-2-one
• 别名: 7-[(6-methoxy-2H-chromen-3-yl)methyl]-1-oxa-3,7-diazaspiro[4.5]decan-2-one

理论计算性质

JChem

• Acid pKa: 12.783186
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.6903296
• LogD (pH = 7.4): 1.0312219
• Log P: 1.5493451
• 摩尔折射率: 89.7901 cm^3
• 极化性: 34.866142 Å^3
• 极化表面积: 60.03 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.94
• LOG S: -3.11
• 极化表面积: 60.03 Å^2
• 可自由旋转的化学键: 3