8-(2-methyl-2,3-dihydro-1-benzofuran-5-carbonyl)-2,8-diazaspiro[4.5]decan-3-one

• ChemBase编号: 574659
• 分子式: C18H22N2O3
• 平均质量: 314.37888
• 单一同位素质量: 314.16304257
• SMILES: C(=O)(N1CCC2(CC(=O)NC2)CC1)c1cc2c(OC(C2)C)cc1
• Canonical SMILES: O=C1NCC2(C1)CCN(CC2)C(=O)c1ccc2c(c1)CC(O2)C
• InChI: InChI=1S/C18H22N2O3/c1-12-8-14-9-13(2-3-15(14)23-12)17(22)20-6-4-18(5-7-20)10-16(21)19-11-18/h2-3,9,12H,4-8,10-11H2,1H3,(H,19,21)
• InChIKey: RGVTYTLKSWDNRX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-(2-methyl-2,3-dihydro-1-benzofuran-5-carbonyl)-2,8-diazaspiro[4.5]decan-3-one
• IUPAC传统名: 8-(2-methyl-2,3-dihydro-1-benzofuran-5-carbonyl)-2,8-diazaspiro[4.5]decan-3-one
• 别名: 8-[(2-methyl-2,3-dihydro-1-benzofuran-5-yl)carbonyl]-2,8-diazaspiro[4.5]decan-3-one

理论计算性质

JChem

• Acid pKa: 14.041779
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.7863288
• LogD (pH = 7.4): 0.78632903
• Log P: 0.7863291
• 摩尔折射率: 86.7858 cm^3
• 极化性: 33.05427 Å^3
• 极化表面积: 58.64 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 0.38
• LOG S: -1.82
• 极化表面积: 58.64 Å^2
• 可自由旋转的化学键: 1