2-ethyl-8-(5-methyl-2-phenylfuran-3-carbonyl)-2,8-diazaspiro[5.5]undecan-3-one

• ChemBase编号: 319509
• 分子式: C23H28N2O3
• 平均质量: 380.48002
• 单一同位素质量: 380.20999277
• SMILES: c1(c(oc(c1)C)c1ccccc1)C(=O)N1CC2(CN(C(=O)CC2)CC)CCC1
• Canonical SMILES: CCN1CC2(CCCN(C2)C(=O)c2cc(oc2c2ccccc2)C)CCC1=O
• InChI: InChI=1S/C23H28N2O3/c1-3-24-15-23(12-10-20(24)26)11-7-13-25(16-23)22(27)19-14-17(2)28-21(19)18-8-5-4-6-9-18/h4-6,8-9,14H,3,7,10-13,15-16H2,1-2H3
• InChIKey: FQSVKNQNEOZZQU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-ethyl-8-(5-methyl-2-phenylfuran-3-carbonyl)-2,8-diazaspiro[5.5]undecan-3-one
• IUPAC传统名: 2-ethyl-8-(5-methyl-2-phenylfuran-3-carbonyl)-2,8-diazaspiro[5.5]undecan-3-one
• 别名: 2-ethyl-8-(5-methyl-2-phenyl-3-furoyl)-2,8-diazaspiro[5.5]undecan-3-one

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 2.57553
• LogD (pH = 7.4): 2.5755303
• Log P: 2.5755303
• 摩尔折射率: 109.3633 cm^3
• 极化性: 42.75639 Å^3
• 极化表面积: 53.76 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 3.16
• LOG S: -4.67
• 极化表面积: 53.76 Å^2
• 可自由旋转的化学键: 3