{3-[(5-methylfuran-2-yl)methyl]-9-[3-(methylsulfanyl)propyl]-3,9-diazaspiro[5.5]undecan-1-yl}methanol

• ChemBase编号: 662294
• 分子式: C20H34N2O2S
• 平均质量: 366.56116
• 单一同位素质量: 366.23409934
• SMILES: N1(CC(C2(CC1)CCN(CC2)CCCSC)CO)Cc1oc(cc1)C
• Canonical SMILES: CSCCCN1CCC2(CC1)CCN(CC2CO)Cc1ccc(o1)C
• InChI: InChI=1S/C20H34N2O2S/c1-17-4-5-19(24-17)15-22-12-8-20(18(14-22)16-23)6-10-21(11-7-20)9-3-13-25-2/h4-5,18,23H,3,6-16H2,1-2H3
• InChIKey: DRGVUJGQUFENEP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {3-[(5-methylfuran-2-yl)methyl]-9-[3-(methylsulfanyl)propyl]-3,9-diazaspiro[5.5]undecan-1-yl}methanol
• IUPAC传统名: {3-[(5-methylfuran-2-yl)methyl]-9-[3-(methylsulfanyl)propyl]-3,9-diazaspiro[5.5]undecan-1-yl}methanol
• 别名: {3-[(5-methyl-2-furyl)methyl]-9-[3-(methylthio)propyl]-3,9-diazaspiro[5.5]undec-1-yl}methanol

理论计算性质

JChem

• Acid pKa: 15.413726
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -4.666229
• LogD (pH = 7.4): -1.6712326
• Log P: 1.8330739
• 摩尔折射率: 107.9707 cm^3
• 极化性: 41.854404 Å^3
• 极化表面积: 39.85 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.3
• LOG S: -2.83
• 极化表面积: 39.85 Å^2
• 可自由旋转的化学键: 7