(3S,4S)-4-methyl-1-{2-methyl-5H,6H,7H-cyclopenta[d]pyrimidin-4-yl}piperidine-3,4-diol

• ChemBase编号: 551557
• 分子式: C14H21N3O2
• 平均质量: 263.33544
• 单一同位素质量: 263.16337693
• SMILES: c1(N2C[C@@H]([C@](CC2)(O)C)O)c2c(nc(n1)C)CCC2
• Canonical SMILES: Cc1nc(N2CC[C@]([C@H](C2)O)(C)O)c2c(n1)CCC2
• InChI: InChI=1S/C14H21N3O2/c1-9-15-11-5-3-4-10(11)13(16-9)17-7-6-14(2,19)12(18)8-17/h12,18-19H,3-8H2,1-2H3/t12-,14-/m0/s1
• InChIKey: YDYPSEDDHWWCBG-JSGCOSHPSA-N

名称和登记号

名称

• IUPAC标准名: (3S,4S)-4-methyl-1-{2-methyl-5H,6H,7H-cyclopenta[d]pyrimidin-4-yl}piperidine-3,4-diol
• IUPAC传统名: (3S,4S)-4-methyl-1-{2-methyl-5H,6H,7H-cyclopenta[d]pyrimidin-4-yl}piperidine-3,4-diol
• 别名: (3S*,4S*)-4-methyl-1-(2-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl)piperidine-3,4-diol

理论计算性质

JChem

• Acid pKa: 13.468178
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.029395437
• LogD (pH = 7.4): 1.002879
• Log P: 1.0545737
• 摩尔折射率: 74.0058 cm^3
• 极化性: 27.661264 Å^3
• 极化表面积: 69.48 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 0.76
• LOG S: -1.77
• 极化表面积: 69.48 Å^2
• 可自由旋转的化学键: 1