(3S,4S)-1-{2-amino-6-[(4-fluorophenyl)sulfanyl]pyrimidin-4-yl}-4-methylpiperidine-3,4-diol

• ChemBase编号: 399500
• 分子式: C16H19FN4O2S
• 平均质量: 350.4110632
• 单一同位素质量: 350.12127509
• SMILES: n1c(N2C[C@@H]([C@](CC2)(O)C)O)cc(nc1N)Sc1ccc(F)cc1
• Canonical SMILES: Fc1ccc(cc1)Sc1cc(nc(n1)N)N1CC[C@]([C@H](C1)O)(C)O
• InChI: InChI=1S/C16H19FN4O2S/c1-16(23)6-7-21(9-12(16)22)13-8-14(20-15(18)19-13)24-11-4-2-10(17)3-5-11/h2-5,8,12,22-23H,6-7,9H2,1H3,(H2,18,19,20)/t12-,16-/m0/s1
• InChIKey: AETXSZWNBXORTI-LRDDRELGSA-N

名称和登记号

名称

• IUPAC标准名: (3S,4S)-1-{2-amino-6-[(4-fluorophenyl)sulfanyl]pyrimidin-4-yl}-4-methylpiperidine-3,4-diol
• IUPAC传统名: (3S,4S)-1-{2-amino-6-[(4-fluorophenyl)sulfanyl]pyrimidin-4-yl}-4-methylpiperidine-3,4-diol
• 别名: (3S*,4S*)-1-{2-amino-6-[(4-fluorophenyl)thio]pyrimidin-4-yl}-4-methylpiperidine-3,4-diol

理论计算性质

JChem

• Acid pKa: 13.46778
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): 1.3920661
• LogD (pH = 7.4): 2.378745
• Log P: 2.4363475
• 摩尔折射率: 94.7844 cm^3
• 极化性: 34.736126 Å^3
• 极化表面积: 95.5 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 3
• Log P: 2.95
• LOG S: -4.27
• 极化表面积: 95.5 Å^2
• 可自由旋转的化学键: 3