(4S)-1-[5-fluoro-4-(methylamino)pyrimidin-2-yl]-4-(methoxymethyl)-3,3-dimethylpiperidin-4-ol

• ChemBase编号: 834571
• 分子式: C14H23FN4O2
• 平均质量: 298.3564232
• 单一同位素质量: 298.18050422
• SMILES: n1c(N2CC([C@](CC2)(O)COC)(C)C)ncc(c1NC)F
• Canonical SMILES: COC[C@]1(O)CCN(CC1(C)C)c1ncc(c(n1)NC)F
• InChI: InChI=1S/C14H23FN4O2/c1-13(2)8-19(6-5-14(13,20)9-21-4)12-17-7-10(15)11(16-3)18-12/h7,20H,5-6,8-9H2,1-4H3,(H,16,17,18)/t14-/m1/s1
• InChIKey: TZTHCHYKZAQILJ-CQSZACIVSA-N

名称和登记号

名称

• IUPAC标准名: (4S)-1-[5-fluoro-4-(methylamino)pyrimidin-2-yl]-4-(methoxymethyl)-3,3-dimethylpiperidin-4-ol
• IUPAC传统名: (4S)-1-[5-fluoro-4-(methylamino)pyrimidin-2-yl]-4-(methoxymethyl)-3,3-dimethylpiperidin-4-ol
• 别名: (4S)-1-[5-fluoro-4-(methylamino)-2-pyrimidinyl]-4-(methoxymethyl)-3,3-dimethyl-4-piperidinol

理论计算性质

JChem

• Acid pKa: 13.546713
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 1.0537606
• LogD (pH = 7.4): 1.210578
• Log P: 1.2130308
• 摩尔折射率: 81.2373 cm^3
• 极化性: 29.562197 Å^3
• 极化表面积: 70.51 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 2.91
• LOG S: -3.86
• 极化表面积: 70.51 Å^2
• 可自由旋转的化学键: 4