2-(6-methoxy-3-methyl-1-benzofuran-2-carbonyl)-2,7-diazaspiro[4.5]decan-6-one

• ChemBase编号: 381015
• 分子式: C19H22N2O4
• 平均质量: 342.38898
• 单一同位素质量: 342.15795719
• SMILES: c1(C(=O)N2CC3(C(=O)NCCC3)CC2)oc2c(c1C)ccc(c2)OC
• Canonical SMILES: COc1ccc2c(c1)oc(c2C)C(=O)N1CCC2(C1)CCCNC2=O
• InChI: InChI=1S/C19H22N2O4/c1-12-14-5-4-13(24-2)10-15(14)25-16(12)17(22)21-9-7-19(11-21)6-3-8-20-18(19)23/h4-5,10H,3,6-9,11H2,1-2H3,(H,20,23)
• InChIKey: ROGPCTLCXWXETH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.895647
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.4343457
• LogD (pH = 7.4): 1.4343457
• Log P: 1.4343458
• 摩尔折射率: 92.869 cm^3
• 极化性: 36.31893 Å^3
• 极化表面积: 71.78 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: -0.16
• LOG S: -2.87
• 极化表面积: 71.78 Å^2
• 可自由旋转的化学键: 2