2-methyl-9-[3-(5-methylfuran-2-yl)benzoyl]-2,9-diazaspiro[5.5]undecan-3-one

• ChemBase编号: 451427
• 分子式: C22H26N2O3
• 平均质量: 366.45344
• 单一同位素质量: 366.1943427
• SMILES: C(=O)(N1CCC2(CN(C(=O)CC2)C)CC1)c1cc(c2oc(cc2)C)ccc1
• Canonical SMILES: O=C1CCC2(CN1C)CCN(CC2)C(=O)c1cccc(c1)c1ccc(o1)C
• InChI: InChI=1S/C22H26N2O3/c1-16-6-7-19(27-16)17-4-3-5-18(14-17)21(26)24-12-10-22(11-13-24)9-8-20(25)23(2)15-22/h3-7,14H,8-13,15H2,1-2H3
• InChIKey: WWTZHLWXHGGQLT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-9-[3-(5-methylfuran-2-yl)benzoyl]-2,9-diazaspiro[5.5]undecan-3-one
• IUPAC传统名: 2-methyl-9-[3-(5-methylfuran-2-yl)benzoyl]-2,9-diazaspiro[5.5]undecan-3-one
• 别名: 2-methyl-9-[3-(5-methyl-2-furyl)benzoyl]-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: 40.904346 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: 2.16
• LOG S: -3.72
• 极化表面积: 53.76 Å^2
• 可自由旋转的化学键: 2