(3R,4R)-1-[5-fluoro-4-(methylamino)pyrimidin-2-yl]-3-methyl-4-(oxan-4-yl)piperidin-4-ol

• ChemBase编号: 322652
• 分子式: C16H25FN4O2
• 平均质量: 324.3937032
• 单一同位素质量: 324.19615428
• SMILES: n1c(N2C[C@H]([C@@](CC2)(C2CCOCC2)O)C)ncc(c1NC)F
• Canonical SMILES: CNc1nc(ncc1F)N1CC[C@@]([C@@H](C1)C)(O)C1CCOCC1
• InChI: InChI=1S/C16H25FN4O2/c1-11-10-21(15-19-9-13(17)14(18-2)20-15)6-5-16(11,22)12-3-7-23-8-4-12/h9,11-12,22H,3-8,10H2,1-2H3,(H,18,19,20)/t11-,16+/m1/s1
• InChIKey: HSJMWFAERUERNX-BZNIZROVSA-N

名称和登记号

名称

• IUPAC标准名: (3R,4R)-1-[5-fluoro-4-(methylamino)pyrimidin-2-yl]-3-methyl-4-(oxan-4-yl)piperidin-4-ol
• IUPAC传统名: (3R,4R)-1-[5-fluoro-4-(methylamino)pyrimidin-2-yl]-3-methyl-4-(oxan-4-yl)piperidin-4-ol
• 别名: (3R*,4R*)-1-[5-fluoro-4-(methylamino)-2-pyrimidinyl]-3-methyl-4-(tetrahydro-2H-pyran-4-yl)-4-piperidinol

理论计算性质

JChem

• Acid pKa: 14.271214
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 1.0293747
• LogD (pH = 7.4): 1.186974
• Log P: 1.1894417
• 摩尔折射率: 89.1444 cm^3
• 极化性: 32.505978 Å^3
• 极化表面积: 70.51 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: 2
• Log P: 2.83
• LOG S: -3.98
• 极化表面积: 70.51 Å^2
• 可自由旋转的化学键: 3