9-[5-(methoxymethyl)furan-2-carbonyl]-2-methyl-4-phenyl-2,9-diazaspiro[5.5]undecan-3-one

• ChemBase编号: 512293
• 分子式: C23H28N2O4
• 平均质量: 396.47942
• 单一同位素质量: 396.20490739
• SMILES: C1(=O)N(CC2(CC1c1ccccc1)CCN(C(=O)c1oc(cc1)COC)CC2)C
• Canonical SMILES: COCc1ccc(o1)C(=O)N1CCC2(CC1)CN(C)C(=O)C(C2)c1ccccc1
• InChI: InChI=1S/C23H28N2O4/c1-24-16-23(14-19(21(24)26)17-6-4-3-5-7-17)10-12-25(13-11-23)22(27)20-9-8-18(29-20)15-28-2/h3-9,19H,10-16H2,1-2H3
• InChIKey: VIWMGKKJWXBYQW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 9-[5-(methoxymethyl)furan-2-carbonyl]-2-methyl-4-phenyl-2,9-diazaspiro[5.5]undecan-3-one
• IUPAC传统名: 9-[5-(methoxymethyl)furan-2-carbonyl]-2-methyl-4-phenyl-2,9-diazaspiro[5.5]undecan-3-one
• 别名: 9-[5-(methoxymethyl)-2-furoyl]-2-methyl-4-phenyl-2,9-diazaspiro[5.5]undecan-3-one

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.6885962
• LogD (pH = 7.4): 1.6885964
• Log P: 1.6885964
• 摩尔折射率: 110.5969 cm^3
• 极化性: 42.17574 Å^3
• 极化表面积: 62.99 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.97
• LOG S: -3.77
• 极化表面积: 62.99 Å^2
• 可自由旋转的化学键: 4