(3R,4R)-3-methyl-1-{3-methyl-[1,2]oxazolo[5,4-d]pyrimidin-4-yl}-4-(oxan-4-yl)piperidin-4-ol

• ChemBase编号: 772624
• 分子式: C17H24N4O3
• 平均质量: 332.39746
• 单一同位素质量: 332.18484065
• SMILES: c1(c2c(onc2C)ncn1)N1C[C@H]([C@@](CC1)(C1CCOCC1)O)C
• Canonical SMILES: C[C@@H]1CN(CC[C@@]1(O)C1CCOCC1)c1ncnc2c1c(C)no2
• InChI: InChI=1S/C17H24N4O3/c1-11-9-21(6-5-17(11,22)13-3-7-23-8-4-13)15-14-12(2)20-24-16(14)19-10-18-15/h10-11,13,22H,3-9H2,1-2H3/t11-,17+/m1/s1
• InChIKey: PPLVGXDNVYXZNP-DIFFPNOSSA-N

名称和登记号

名称

• IUPAC标准名: (3R,4R)-3-methyl-1-{3-methyl-[1,2]oxazolo[5,4-d]pyrimidin-4-yl}-4-(oxan-4-yl)piperidin-4-ol
• IUPAC传统名: (3R,4R)-3-methyl-1-{3-methyl-[1,2]oxazolo[5,4-d]pyrimidin-4-yl}-4-(oxan-4-yl)piperidin-4-ol
• 别名: (3R*,4R*)-3-methyl-1-(3-methylisoxazolo[5,4-d]pyrimidin-4-yl)-4-(tetrahydro-2H-pyran-4-yl)piperidin-4-ol

理论计算性质

JChem

• Acid pKa: 14.271528
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.7737199
• LogD (pH = 7.4): 0.7773841
• Log P: 0.7774311
• 摩尔折射率: 91.102 cm^3
• 极化性: 34.43635 Å^3
• 极化表面积: 84.51 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 0.49
• LOG S: -2.04
• 极化表面积: 84.51 Å^2
• 可自由旋转的化学键: 2