(3S,4S)-4-methyl-1-{[2-(thiophen-2-yl)pyrimidin-5-yl]methyl}piperidine-3,4-diol

• ChemBase编号: 330186
• 分子式: C15H19N3O2S
• 平均质量: 305.39526
• 单一同位素质量: 305.11979786
• SMILES: c1(c2sccc2)ncc(CN2C[C@@H]([C@](CC2)(O)C)O)cn1
• Canonical SMILES: O[C@H]1CN(CC[C@]1(C)O)Cc1cnc(nc1)c1cccs1
• InChI: InChI=1S/C15H19N3O2S/c1-15(20)4-5-18(10-13(15)19)9-11-7-16-14(17-8-11)12-3-2-6-21-12/h2-3,6-8,13,19-20H,4-5,9-10H2,1H3/t13-,15-/m0/s1
• InChIKey: NVNJSWWTRUGCCC-ZFWWWQNUSA-N

名称和登记号

名称

• IUPAC标准名: (3S,4S)-4-methyl-1-{[2-(thiophen-2-yl)pyrimidin-5-yl]methyl}piperidine-3,4-diol
• IUPAC传统名: (3S,4S)-4-methyl-1-{[2-(thiophen-2-yl)pyrimidin-5-yl]methyl}piperidine-3,4-diol
• 别名: (3S*,4S*)-4-methyl-1-{[2-(2-thienyl)pyrimidin-5-yl]methyl}piperidine-3,4-diol

理论计算性质

JChem

• Acid pKa: 13.479738
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.3480505
• LogD (pH = 7.4): 0.33746094
• Log P: 0.76167524
• 摩尔折射率: 93.0256 cm^3
• 极化性: 32.41752 Å^3
• 极化表面积: 69.48 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: 5
• 质子供体: 2
• Log P: 0.62
• LOG S: -0.95
• 极化表面积: 69.48 Å^2
• 可自由旋转的化学键: 3