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

• ChemBase编号: 762995
• 分子式: C22H26N2O3
• 平均质量: 366.45344
• 单一同位素质量: 366.1943427
• SMILES: c1(c(oc(c1)C)c1ccccc1)C(=O)N1CCC2(CN(C(=O)CC2)C)CC1
• Canonical SMILES: O=C1CCC2(CN1C)CCN(CC2)C(=O)c1cc(oc1c1ccccc1)C
• InChI: InChI=1S/C22H26N2O3/c1-16-14-18(20(27-16)17-6-4-3-5-7-17)21(26)24-12-10-22(11-13-24)9-8-19(25)23(2)15-22/h3-7,14H,8-13,15H2,1-2H3
• InChIKey: OVMFOQVNCZUQRE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-9-(5-methyl-2-phenylfuran-3-carbonyl)-2,9-diazaspiro[5.5]undecan-3-one
• IUPAC传统名: 2-methyl-9-(5-methyl-2-phenylfuran-3-carbonyl)-2,9-diazaspiro[5.5]undecan-3-one
• 别名: 2-methyl-9-(5-methyl-2-phenyl-3-furoyl)-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): 2.0628147
• LogD (pH = 7.4): 2.062815
• Log P: 2.062815
• 摩尔折射率: 104.7687 cm^3
• 极化性: 40.913635 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: 2.5
• LOG S: -4.01
• 极化表面积: 53.76 Å^2
• 可自由旋转的化学键: 2