8-(5-methyl-2-phenylfuran-3-carbonyl)-1-oxa-3,8-diazaspiro[4.6]undecan-2-one

• ChemBase编号: 641766
• 分子式: C20H22N2O4
• 平均质量: 354.39968
• 单一同位素质量: 354.15795719
• SMILES: c1(c(oc(c1)C)c1ccccc1)C(=O)N1CCC2(OC(=O)NC2)CCC1
• Canonical SMILES: O=C1NCC2(O1)CCCN(CC2)C(=O)c1cc(oc1c1ccccc1)C
• InChI: InChI=1S/C20H22N2O4/c1-14-12-16(17(25-14)15-6-3-2-4-7-15)18(23)22-10-5-8-20(9-11-22)13-21-19(24)26-20/h2-4,6-7,12H,5,8-11,13H2,1H3,(H,21,24)
• InChIKey: QOVVYMZRHHDSRG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-(5-methyl-2-phenylfuran-3-carbonyl)-1-oxa-3,8-diazaspiro[4.6]undecan-2-one
• IUPAC传统名: 8-(5-methyl-2-phenylfuran-3-carbonyl)-1-oxa-3,8-diazaspiro[4.6]undecan-2-one
• 别名: 8-(5-methyl-2-phenyl-3-furoyl)-1-oxa-3,8-diazaspiro[4.6]undecan-2-one

理论计算性质

JChem

• Acid pKa: 12.598112
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.0971935
• LogD (pH = 7.4): 2.097191
• Log P: 2.0971935
• 摩尔折射率: 96.621 cm^3
• 极化性: 37.92728 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: 2.7
• LOG S: -4.09
• 极化表面积: 71.78 Å^2
• 可自由旋转的化学键: 2