2-(5-methyl-2-phenylfuran-3-carbonyl)-7-(propan-2-yl)-2,7-diazaspiro[4.5]decan-6-one

• ChemBase编号: 530850
• 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(C(=O)N(C(C)C)CCC2)CC1
• Canonical SMILES: CC(N1CCCC2(C1=O)CCN(C2)C(=O)c1cc(oc1c1ccccc1)C)C
• InChI: InChI=1S/C23H28N2O3/c1-16(2)25-12-7-10-23(22(25)27)11-13-24(15-23)21(26)19-14-17(3)28-20(19)18-8-5-4-6-9-18/h4-6,8-9,14,16H,7,10-13,15H2,1-3H3
• InChIKey: SQMBKQWCDLMWIL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(5-methyl-2-phenylfuran-3-carbonyl)-7-(propan-2-yl)-2,7-diazaspiro[4.5]decan-6-one
• IUPAC传统名: 7-isopropyl-2-(5-methyl-2-phenylfuran-3-carbonyl)-2,7-diazaspiro[4.5]decan-6-one
• 别名: 7-isopropyl-2-(5-methyl-2-phenyl-3-furoyl)-2,7-diazaspiro[4.5]decan-6-one

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 2.903563
• LogD (pH = 7.4): 2.9035635
• Log P: 2.9035635
• 摩尔折射率: 109.3869 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: 3.25
• LOG S: -4.75
• 极化表面积: 53.76 Å^2
• 可自由旋转的化学键: 3