2-(2-methylfuran-3-carbonyl)-7-[(3-methylphenyl)methyl]-2,7-diazaspiro[4.5]decan-6-one

• ChemBase编号: 859173
• 分子式: C22H26N2O3
• 平均质量: 366.45344
• 单一同位素质量: 366.1943427
• SMILES: c1(C(=O)N2CC3(C(=O)N(Cc4cc(ccc4)C)CCC3)CC2)c(occ1)C
• Canonical SMILES: Cc1cccc(c1)CN1CCCC2(C1=O)CCN(C2)C(=O)c1ccoc1C
• InChI: InChI=1S/C22H26N2O3/c1-16-5-3-6-18(13-16)14-23-10-4-8-22(21(23)26)9-11-24(15-22)20(25)19-7-12-27-17(19)2/h3,5-7,12-13H,4,8-11,14-15H2,1-2H3
• InChIKey: AKYGSRIEBMPKLQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2-methylfuran-3-carbonyl)-7-[(3-methylphenyl)methyl]-2,7-diazaspiro[4.5]decan-6-one
• IUPAC传统名: 2-(2-methylfuran-3-carbonyl)-7-[(3-methylphenyl)methyl]-2,7-diazaspiro[4.5]decan-6-one
• 别名: 7-(3-methylbenzyl)-2-(2-methyl-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): 2.8008485
• LogD (pH = 7.4): 2.8008487
• Log P: 2.8008487
• 摩尔折射率: 104.8596 cm^3
• 极化性: 39.480953 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: 2.52
• LOG S: -4.17
• 极化表面积: 53.76 Å^2
• 可自由旋转的化学键: 3