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

• ChemBase编号: 591842
• 分子式: C22H32N2O3
• 平均质量: 372.50108
• 单一同位素质量: 372.24129289
• 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/C22H32N2O3/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/h9,15,18H,2-8,10-14,16H2,1H3
• InChIKey: QBAXVNHRWZQZEW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-(2-cyclohexylethyl)-2-(3-methylfuran-2-carbonyl)-2,7-diazaspiro[4.5]decan-6-one
• IUPAC传统名: 7-(2-cyclohexylethyl)-2-(3-methylfuran-2-carbonyl)-2,7-diazaspiro[4.5]decan-6-one
• 别名: 7-(2-cyclohexylethyl)-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): 3.2777128
• LogD (pH = 7.4): 3.2777135
• Log P: 3.2777135
• 摩尔折射率: 105.3978 cm^3
• 极化性: 40.29437 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: 3.47
• LOG S: -4.91
• 极化表面积: 53.76 Å^2
• 可自由旋转的化学键: 4