(3S,4S)-4-(2H-1,3-benzodioxol-5-yl)-1-{dimethyl-[1,3]oxazolo[5,4-d]pyrimidin-7-yl}piperidin-3-ol

• ChemBase编号: 816505
• 分子式: C19H20N4O4
• 平均质量: 368.3865
• 单一同位素质量: 368.14845514
• SMILES: c12c(N3C[C@H]([C@H](c4cc5c(OCO5)cc4)CC3)O)nc(nc1oc(n2)C)C
• Canonical SMILES: O[C@@H]1CN(CC[C@H]1c1ccc2c(c1)OCO2)c1nc(C)nc2c1nc(o2)C
• InChI: InChI=1S/C19H20N4O4/c1-10-20-18(17-19(21-10)27-11(2)22-17)23-6-5-13(14(24)8-23)12-3-4-15-16(7-12)26-9-25-15/h3-4,7,13-14,24H,5-6,8-9H2,1-2H3/t13-,14+/m0/s1
• InChIKey: IRBYGKFBGALQBF-UONOGXRCSA-N

名称和登记号

名称

• IUPAC标准名: (3S,4S)-4-(2H-1,3-benzodioxol-5-yl)-1-{dimethyl-[1,3]oxazolo[5,4-d]pyrimidin-7-yl}piperidin-3-ol
• IUPAC传统名: (3S,4S)-4-(2H-1,3-benzodioxol-5-yl)-1-{dimethyl-[1,3]oxazolo[5,4-d]pyrimidin-7-yl}piperidin-3-ol
• 别名: (3S*,4S*)-4-(1,3-benzodioxol-5-yl)-1-(2,5-dimethyl[1,3]oxazolo[5,4-d]pyrimidin-7-yl)piperidin-3-ol

理论计算性质

JChem

• Acid pKa: 14.45457
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): 2.3969376
• LogD (pH = 7.4): 2.3969426
• Log P: 2.3969426
• 摩尔折射率: 96.9842 cm^3
• 极化性: 37.1778 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: 0.17
• LOG S: -4.85
• 极化表面积: 93.74 Å^2
• 可自由旋转的化学键: 2