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

• ChemBase编号: 364267
• 分子式: C22H26N2O3
• 平均质量: 366.45344
• 单一同位素质量: 366.1943427
• SMILES: C12(C(=O)N(CCc3ccccc3)CCC2)CN(C(=O)c2c(cco2)C)CC1
• Canonical SMILES: O=C1N(CCCC21CCN(C2)C(=O)c1occc1C)CCc1ccccc1
• InChI: InChI=1S/C22H26N2O3/c1-17-9-15-27-19(17)20(25)24-14-11-22(16-24)10-5-12-23(21(22)26)13-8-18-6-3-2-4-7-18/h2-4,6-7,9,15H,5,8,10-14,16H2,1H3
• InChIKey: CNBMFJIXENQWOP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(3-methylfuran-2-carbonyl)-7-(2-phenylethyl)-2,7-diazaspiro[4.5]decan-6-one
• IUPAC传统名: 2-(3-methylfuran-2-carbonyl)-7-(2-phenylethyl)-2,7-diazaspiro[4.5]decan-6-one
• 别名: 2-(3-methyl-2-furoyl)-7-(2-phenylethyl)-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): 2.8099494
• LogD (pH = 7.4): 2.8099496
• Log P: 2.8099496
• 摩尔折射率: 104.3424 cm^3
• 极化性: 39.560276 Å^3
• 极化表面积: 53.76 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.38
• LOG S: -4.63
• 极化表面积: 53.76 Å^2
• 可自由旋转的化学键: 4