3-methyl-7-[2-(4,6,7-trimethyl-1-benzofuran-3-yl)acetyl]-1-oxa-3,7-diazaspiro[4.4]nonan-2-one

• ChemBase编号: 770951
• 分子式: C20H24N2O4
• 平均质量: 356.41556
• 单一同位素质量: 356.17360726
• SMILES: c12c(c(co1)CC(=O)N1CC3(OC(=O)N(C3)C)CC1)c(cc(c2C)C)C
• Canonical SMILES: O=C(N1CCC2(C1)OC(=O)N(C2)C)Cc1coc2c1c(C)cc(c2C)C
• InChI: InChI=1S/C20H24N2O4/c1-12-7-13(2)17-15(9-25-18(17)14(12)3)8-16(23)22-6-5-20(11-22)10-21(4)19(24)26-20/h7,9H,5-6,8,10-11H2,1-4H3
• InChIKey: YUVAWQSIPGJUPX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-methyl-7-[2-(4,6,7-trimethyl-1-benzofuran-3-yl)acetyl]-1-oxa-3,7-diazaspiro[4.4]nonan-2-one
• IUPAC传统名: 3-methyl-7-[2-(4,6,7-trimethyl-1-benzofuran-3-yl)acetyl]-1-oxa-3,7-diazaspiro[4.4]nonan-2-one
• 别名: 3-methyl-7-[(4,6,7-trimethyl-1-benzofuran-3-yl)acetyl]-1-oxa-3,7-diazaspiro[4.4]nonan-2-one

理论计算性质

Provided by Chembridge

• 极化表面积: 62.99 Å^2
• 可自由旋转的化学键: 2
• 质子受体: 4
• 质子供体: 0
• Log P: 2.79
• LOG S: -4.18

JChem

• 可自由旋转的化学键: 2
• 里宾斯基五规则: true
• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 2.5160668
• LogD (pH = 7.4): 2.5160668
• Log P: 2.5160668
• 摩尔折射率: 97.347 cm^3
• 极化性: 38.22283 Å^3
• 极化表面积: 62.99 Å^2