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

• ChemBase编号: 644221
• 分子式: C13H18N4O2
• 平均质量: 262.30762
• 单一同位素质量: 262.14297584
• SMILES: c1(c2c(onc2C)ncn1)N1C[C@H]([C@](CC1)(O)C)C
• Canonical SMILES: C[C@@H]1CN(CC[C@]1(C)O)c1ncnc2c1c(C)no2
• InChI: InChI=1S/C13H18N4O2/c1-8-6-17(5-4-13(8,3)18)11-10-9(2)16-19-12(10)15-7-14-11/h7-8,18H,4-6H2,1-3H3/t8-,13+/m1/s1
• InChIKey: ALDSDLWPVFSUKA-OQPBUACISA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.716512
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.708741
• LogD (pH = 7.4): 0.7124052
• Log P: 0.7124522
• 摩尔折射率: 72.5571 cm^3
• 极化性: 27.097147 Å^3
• 极化表面积: 75.28 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: 5
• 质子供体: 1
• Log P: 0.59
• LOG S: -1.62
• 极化表面积: 75.28 Å^2
• 可自由旋转的化学键: 1