1-{[5-(cyclohexylsulfanyl)furan-2-yl]methyl}-3-[(dimethylamino)methyl]pyrrolidin-3-ol

• ChemBase编号: 700780
• 分子式: C18H30N2O2S
• 平均质量: 338.508
• 单一同位素质量: 338.20279921
• SMILES: c1(oc(cc1)CN1CC(CC1)(CN(C)C)O)SC1CCCCC1
• Canonical SMILES: CN(CC1(O)CCN(C1)Cc1ccc(o1)SC1CCCCC1)C
• InChI: InChI=1S/C18H30N2O2S/c1-19(2)13-18(21)10-11-20(14-18)12-15-8-9-17(22-15)23-16-6-4-3-5-7-16/h8-9,16,21H,3-7,10-14H2,1-2H3
• InChIKey: DVYNXEHBTIQPPZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{[5-(cyclohexylsulfanyl)furan-2-yl]methyl}-3-[(dimethylamino)methyl]pyrrolidin-3-ol
• IUPAC传统名: 1-{[5-(cyclohexylsulfanyl)furan-2-yl]methyl}-3-[(dimethylamino)methyl]pyrrolidin-3-ol
• 别名: 1-{[5-(cyclohexylthio)-2-furyl]methyl}-3-[(dimethylamino)methyl]pyrrolidin-3-ol

理论计算性质

JChem

• Acid pKa: 14.002519
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.8090628
• LogD (pH = 7.4): 0.43343362
• Log P: 2.484625
• 摩尔折射率: 96.884 cm^3
• 极化性: 38.250652 Å^3
• 极化表面积: 39.85 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.06
• LOG S: -3.27
• 极化表面积: 39.85 Å^2
• 可自由旋转的化学键: 6