(3S,4S)-4-(4-methylpiperazin-1-yl)-1-{[5-(pyrimidin-2-ylsulfanyl)furan-2-yl]methyl}pyrrolidin-3-ol

• ChemBase编号: 712130
• 分子式: C18H25N5O2S
• 平均质量: 375.4884
• 单一同位素质量: 375.17289607
• SMILES: c1(Sc2ncccn2)oc(cc1)CN1C[C@H](N2CCN(CC2)C)[C@H](C1)O
• Canonical SMILES: CN1CCN(CC1)[C@H]1CN(C[C@@H]1O)Cc1ccc(o1)Sc1ncccn1
• InChI: InChI=1S/C18H25N5O2S/c1-21-7-9-23(10-8-21)15-12-22(13-16(15)24)11-14-3-4-17(25-14)26-18-19-5-2-6-20-18/h2-6,15-16,24H,7-13H2,1H3/t15-,16-/m0/s1
• InChIKey: OIPNYKMECOBADZ-HOTGVXAUSA-N

名称和登记号

名称

• IUPAC标准名: (3S,4S)-4-(4-methylpiperazin-1-yl)-1-{[5-(pyrimidin-2-ylsulfanyl)furan-2-yl]methyl}pyrrolidin-3-ol
• IUPAC传统名: (3S,4S)-4-(4-methylpiperazin-1-yl)-1-{[5-(pyrimidin-2-ylsulfanyl)furan-2-yl]methyl}pyrrolidin-3-ol
• 别名: (3S*,4S*)-4-(4-methylpiperazin-1-yl)-1-{[5-(pyrimidin-2-ylthio)-2-furyl]methyl}pyrrolidin-3-ol

理论计算性质

JChem

• Acid pKa: 14.184679
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -2.899242
• LogD (pH = 7.4): 0.17988269
• Log P: 1.1318766
• 摩尔折射率: 103.2722 cm^3
• 极化性: 40.234997 Å^3
• 极化表面积: 68.87 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 1
• Log P: 0.46
• LOG S: -1.32
• 极化表面积: 68.87 Å^2
• 可自由旋转的化学键: 5