(3S,4R)-1-[6-(methoxymethyl)pyrimidin-4-yl]-4-methylpiperidine-3,4-diol

• ChemBase编号: 379733
• 分子式: C12H19N3O3
• 平均质量: 253.29756
• 单一同位素质量: 253.14264148
• SMILES: N1(c2cc(ncn2)COC)C[C@@H]([C@@](CC1)(O)C)O
• Canonical SMILES: COCc1ncnc(c1)N1CC[C@@]([C@H](C1)O)(C)O
• InChI: InChI=1S/C12H19N3O3/c1-12(17)3-4-15(6-10(12)16)11-5-9(7-18-2)13-8-14-11/h5,8,10,16-17H,3-4,6-7H2,1-2H3/t10-,12+/m0/s1
• InChIKey: CKUPMOMSXCRBDH-CMPLNLGQSA-N

名称和登记号

名称

• IUPAC标准名: (3S,4R)-1-[6-(methoxymethyl)pyrimidin-4-yl]-4-methylpiperidine-3,4-diol
• IUPAC传统名: (3S,4R)-1-[6-(methoxymethyl)pyrimidin-4-yl]-4-methylpiperidine-3,4-diol
• 别名: (3S*,4R*)-1-[6-(methoxymethyl)pyrimidin-4-yl]-4-methylpiperidine-3,4-diol

理论计算性质

JChem

• Acid pKa: 13.468187
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -0.3941713
• LogD (pH = 7.4): -0.38232648
• Log P: -0.38217294
• 摩尔折射率: 67.9689 cm^3
• 极化性: 25.657696 Å^3
• 极化表面积: 78.71 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: -0.9
• LOG S: -0.28
• 极化表面积: 78.71 Å^2
• 可自由旋转的化学键: 3