8-[(6-methoxy-2H-chromen-3-yl)methyl]-2,8-diazaspiro[4.5]decan-3-one

• ChemBase编号: 761303
• 分子式: C19H24N2O3
• 平均质量: 328.40546
• 单一同位素质量: 328.17869264
• SMILES: C1(=Cc2c(OC1)ccc(c2)OC)CN1CCC2(CC(=O)NC2)CC1
• Canonical SMILES: COc1ccc2c(c1)C=C(CO2)CN1CCC2(CC1)CNC(=O)C2
• InChI: InChI=1S/C19H24N2O3/c1-23-16-2-3-17-15(9-16)8-14(12-24-17)11-21-6-4-19(5-7-21)10-18(22)20-13-19/h2-3,8-9H,4-7,10-13H2,1H3,(H,20,22)
• InChIKey: LBYJRIALPTYZCE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-[(6-methoxy-2H-chromen-3-yl)methyl]-2,8-diazaspiro[4.5]decan-3-one
• IUPAC传统名: 8-[(6-methoxy-2H-chromen-3-yl)methyl]-2,8-diazaspiro[4.5]decan-3-one
• 别名: 8-[(6-methoxy-2H-chromen-3-yl)methyl]-2,8-diazaspiro[4.5]decan-3-one

理论计算性质

JChem

• Acid pKa: 14.336606
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.8135195
• LogD (pH = 7.4): -0.04191299
• Log P: 0.90668154
• 摩尔折射率: 93.3055 cm^3
• 极化性: 36.0004 Å^3
• 极化表面积: 50.8 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: 4
• 质子供体: 1
• Log P: 1.21
• LOG S: -2.63
• 极化表面积: 50.8 Å^2
• 可自由旋转的化学键: 3