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

• ChemBase编号: 399495
• 分子式: C22H26N2O3
• 平均质量: 366.45344
• 单一同位素质量: 366.1943427
• SMILES: C12(C(=O)N(Cc3cc(ccc3)C)CCC2)CN(C(=O)c2c(cco2)C)CC1
• Canonical SMILES: Cc1cccc(c1)CN1CCCC2(C1=O)CCN(C2)C(=O)c1occc1C
• 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)19-17(2)7-12-27-19/h3,5-7,12-13H,4,8-11,14-15H2,1-2H3
• InChIKey: DYGLNQKWIZCDHO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(3-methylfuran-2-carbonyl)-7-[(3-methylphenyl)methyl]-2,7-diazaspiro[4.5]decan-6-one
• IUPAC传统名: 2-(3-methylfuran-2-carbonyl)-7-[(3-methylphenyl)methyl]-2,7-diazaspiro[4.5]decan-6-one
• 别名: 7-(3-methylbenzyl)-2-(3-methyl-2-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): 3.0347097
• LogD (pH = 7.4): 3.03471
• Log P: 3.03471
• 摩尔折射率: 104.6286 cm^3
• 极化性: 39.48179 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: -4.71
• 极化表面积: 53.76 Å^2
• 可自由旋转的化学键: 3