8-(6-methoxy-3,4-dihydro-2H-1-benzopyran-3-carbonyl)-2,8-diazaspiro[4.5]decan-3-one

• ChemBase编号: 665652
• 分子式: C19H24N2O4
• 平均质量: 344.40486
• 单一同位素质量: 344.17360726
• SMILES: C(=O)(C1Cc2c(OC1)ccc(c2)OC)N1CCC2(CC(=O)NC2)CC1
• Canonical SMILES: COc1ccc2c(c1)CC(CO2)C(=O)N1CCC2(CC1)CNC(=O)C2
• InChI: InChI=1S/C19H24N2O4/c1-24-15-2-3-16-13(9-15)8-14(11-25-16)18(23)21-6-4-19(5-7-21)10-17(22)20-12-19/h2-3,9,14H,4-8,10-12H2,1H3,(H,20,22)
• InChIKey: IIJNMUKOPXQTIR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-(6-methoxy-3,4-dihydro-2H-1-benzopyran-3-carbonyl)-2,8-diazaspiro[4.5]decan-3-one
• IUPAC传统名: 8-(6-methoxy-3,4-dihydro-2H-1-benzopyran-3-carbonyl)-2,8-diazaspiro[4.5]decan-3-one
• 别名: 8-[(6-methoxy-3,4-dihydro-2H-chromen-3-yl)carbonyl]-2,8-diazaspiro[4.5]decan-3-one

理论计算性质

JChem

• Acid pKa: 14.1770935
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.3777204
• LogD (pH = 7.4): 0.3777205
• Log P: 0.37772056
• 摩尔折射率: 92.2609 cm^3
• 极化性: 35.878723 Å^3
• 极化表面积: 67.87 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.59
• LOG S: -2.21
• 极化表面积: 67.87 Å^2
• 可自由旋转的化学键: 2