2-({5-[(4-methylphenyl)sulfanyl]furan-2-yl}methyl)-2,7-diazaspiro[4.5]decan-6-one

• ChemBase编号: 353162
• 分子式: C20H24N2O2S
• 平均质量: 356.48176
• 单一同位素质量: 356.15584902
• SMILES: C12(C(=O)NCCC2)CN(Cc2oc(cc2)Sc2ccc(cc2)C)CC1
• Canonical SMILES: Cc1ccc(cc1)Sc1ccc(o1)CN1CCC2(C1)CCCNC2=O
• InChI: InChI=1S/C20H24N2O2S/c1-15-3-6-17(7-4-15)25-18-8-5-16(24-18)13-22-12-10-20(14-22)9-2-11-21-19(20)23/h3-8H,2,9-14H2,1H3,(H,21,23)
• InChIKey: CKCURMJMXTUABE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-({5-[(4-methylphenyl)sulfanyl]furan-2-yl}methyl)-2,7-diazaspiro[4.5]decan-6-one
• IUPAC传统名: 2-({5-[(4-methylphenyl)sulfanyl]furan-2-yl}methyl)-2,7-diazaspiro[4.5]decan-6-one
• 别名: 2-({5-[(4-methylphenyl)thio]-2-furyl}methyl)-2,7-diazaspiro[4.5]decan-6-one

理论计算性质

JChem

• Acid pKa: 13.731594
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 0.436344
• LogD (pH = 7.4): 2.1267715
• Log P: 3.494584
• 摩尔折射率: 101.6864 cm^3
• 极化性: 39.447155 Å^3
• 极化表面积: 45.48 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: 1
• Log P: 2.97
• LOG S: -4.34
• 极化表面积: 45.48 Å^2
• 可自由旋转的化学键: 4