(3S,4S)-4-(4-methylpiperazin-1-yl)-1-{[3-(methylsulfanyl)phenyl]methyl}pyrrolidin-3-ol

• ChemBase编号: 794196
• 分子式: C17H27N3OS
• 平均质量: 321.48078
• 单一同位素质量: 321.1874835
• SMILES: [C@@H]1(N2CCN(CC2)C)[C@H](CN(C1)Cc1cc(SC)ccc1)O
• Canonical SMILES: CSc1cccc(c1)CN1C[C@@H]([C@H](C1)O)N1CCN(CC1)C
• InChI: InChI=1S/C17H27N3OS/c1-18-6-8-20(9-7-18)16-12-19(13-17(16)21)11-14-4-3-5-15(10-14)22-2/h3-5,10,16-17,21H,6-9,11-13H2,1-2H3/t16-,17-/m0/s1
• InChIKey: WCJQIWHGYCTCPX-IRXDYDNUSA-N

名称和登记号

名称

• IUPAC标准名: (3S,4S)-4-(4-methylpiperazin-1-yl)-1-{[3-(methylsulfanyl)phenyl]methyl}pyrrolidin-3-ol
• IUPAC传统名: (3S,4S)-4-(4-methylpiperazin-1-yl)-1-{[3-(methylsulfanyl)phenyl]methyl}pyrrolidin-3-ol
• 别名: (3S*,4S*)-4-(4-methylpiperazin-1-yl)-1-[3-(methylthio)benzyl]pyrrolidin-3-ol

理论计算性质

JChem

• Acid pKa: 14.184817
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.9888904
• LogD (pH = 7.4): 0.24021706
• Log P: 1.666531
• 摩尔折射率: 95.0925 cm^3
• 极化性: 37.378975 Å^3
• 极化表面积: 29.95 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: 4
• 质子供体: 1
• Log P: 0.06
• LOG S: -0.59
• 极化表面积: 29.95 Å^2
• 可自由旋转的化学键: 4