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

• ChemBase编号: 381117
• 分子式: C18H17N3O3S
• 平均质量: 355.41088
• 单一同位素质量: 355.09906242
• SMILES: c1(N2C[C@H]([C@H](c3cc4c(OCO4)cc3)CC2)O)c2sccc2ncn1
• Canonical SMILES: O[C@@H]1CN(CC[C@H]1c1ccc2c(c1)OCO2)c1ncnc2c1scc2
• InChI: InChI=1S/C18H17N3O3S/c22-14-8-21(18-17-13(4-6-25-17)19-9-20-18)5-3-12(14)11-1-2-15-16(7-11)24-10-23-15/h1-2,4,6-7,9,12,14,22H,3,5,8,10H2/t12-,14+/m0/s1
• InChIKey: SBUBVWDINQVJII-GXTWGEPZSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.454609
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 2.9044995
• LogD (pH = 7.4): 2.9114947
• Log P: 2.9115849
• 摩尔折射率: 94.2695 cm^3
• 极化性: 36.94016 Å^3
• 极化表面积: 67.71 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: 5
• 质子供体: 1
• Log P: 3.16
• LOG S: -4.49
• 极化表面积: 67.71 Å^2
• 可自由旋转的化学键: 2