9-{[5-(cyclohexylsulfanyl)furan-2-yl]methyl}-2-methyl-2,9-diazaspiro[5.5]undecan-3-one

• ChemBase编号: 517635
• 分子式: C21H32N2O2S
• 平均质量: 376.55598
• 单一同位素质量: 376.21844927
• SMILES: N1(C(=O)CCC2(C1)CCN(Cc1oc(cc1)SC1CCCCC1)CC2)C
• Canonical SMILES: O=C1CCC2(CN1C)CCN(CC2)Cc1ccc(o1)SC1CCCCC1
• InChI: InChI=1S/C21H32N2O2S/c1-22-16-21(10-9-19(22)24)11-13-23(14-12-21)15-17-7-8-20(25-17)26-18-5-3-2-4-6-18/h7-8,18H,2-6,9-16H2,1H3
• InChIKey: NNAJLTITWCRLOH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 9-{[5-(cyclohexylsulfanyl)furan-2-yl]methyl}-2-methyl-2,9-diazaspiro[5.5]undecan-3-one
• IUPAC传统名: 9-{[5-(cyclohexylsulfanyl)furan-2-yl]methyl}-2-methyl-2,9-diazaspiro[5.5]undecan-3-one
• 别名: 9-{[5-(cyclohexylthio)-2-furyl]methyl}-2-methyl-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): 0.55972326
• LogD (pH = 7.4): 2.3335621
• Log P: 3.1686554
• 摩尔折射率: 107.2785 cm^3
• 极化性: 42.10898 Å^3
• 极化表面积: 36.69 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: 3.96
• LOG S: -5.33
• 极化表面积: 36.69 Å^2
• 可自由旋转的化学键: 4