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

• ChemBase编号: 449801
• 分子式: C23H28N2O3
• 平均质量: 380.48002
• 单一同位素质量: 380.20999277
• SMILES: c1(C(=O)N2CCC3(CN(C(=O)C(C3)c3ccccc3)C)CC2)c(oc(c1)C)C
• Canonical SMILES: O=C1N(C)CC2(CC1c1ccccc1)CCN(CC2)C(=O)c1cc(oc1C)C
• InChI: InChI=1S/C23H28N2O3/c1-16-13-19(17(2)28-16)22(27)25-11-9-23(10-12-25)14-20(21(26)24(3)15-23)18-7-5-4-6-8-18/h4-8,13,20H,9-12,14-15H2,1-3H3
• InChIKey: RRPNYEFSAGXYHS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 9-(2,5-dimethylfuran-3-carbonyl)-2-methyl-4-phenyl-2,9-diazaspiro[5.5]undecan-3-one
• IUPAC传统名: 9-(2,5-dimethylfuran-3-carbonyl)-2-methyl-4-phenyl-2,9-diazaspiro[5.5]undecan-3-one
• 别名: 9-(2,5-dimethyl-3-furoyl)-2-methyl-4-phenyl-2,9-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): 2.37194
• LogD (pH = 7.4): 2.37194
• Log P: 2.37194
• 摩尔折射率: 109.5742 cm^3
• 极化性: 41.32174 Å^3
• 极化表面积: 53.76 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: 3
• 质子供体: 0
• Log P: 2.98
• LOG S: -4.52
• 极化表面积: 53.76 Å^2
• 可自由旋转的化学键: 2