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

• ChemBase编号: 537605
• 分子式: C18H18N4O4
• 平均质量: 354.35992
• 单一同位素质量: 354.13280508
• SMILES: c1(c2c(onc2C)ncn1)N1C[C@H]([C@H](c2cc3c(OCO3)cc2)CC1)O
• Canonical SMILES: O[C@@H]1CN(CC[C@H]1c1ccc2c(c1)OCO2)c1ncnc2c1c(C)no2
• InChI: InChI=1S/C18H18N4O4/c1-10-16-17(19-8-20-18(16)26-21-10)22-5-4-12(13(23)7-22)11-2-3-14-15(6-11)25-9-24-14/h2-3,6,8,12-13,23H,4-5,7,9H2,1H3/t12-,13+/m0/s1
• InChIKey: RDTAQDFZDHWLGU-QWHCGFSZSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.454644
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): 1.5283653
• LogD (pH = 7.4): 1.5319196
• Log P: 1.5319651
• 摩尔折射率: 93.6152 cm^3
• 极化性: 35.42399 Å^3
• 极化表面积: 93.74 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: 7
• 质子供体: 1
• Log P: 0.87
• LOG S: -4.28
• 极化表面积: 93.74 Å^2
• 可自由旋转的化学键: 2