(3S,4S)-1-{2-methyl-5H,6H,7H-pyrrolo[3,4-d]pyrimidin-4-yl}-4-(propan-2-yloxy)pyrrolidin-3-ol

• ChemBase编号: 427941
• 分子式: C14H22N4O2
• 平均质量: 278.35008
• 单一同位素质量: 278.17427596
• SMILES: c1(N2C[C@@H]([C@H](C2)O)OC(C)C)c2c(nc(n1)C)CNC2
• Canonical SMILES: CC(O[C@H]1CN(C[C@@H]1O)c1nc(C)nc2c1CNC2)C
• InChI: InChI=1S/C14H22N4O2/c1-8(2)20-13-7-18(6-12(13)19)14-10-4-15-5-11(10)16-9(3)17-14/h8,12-13,15,19H,4-7H2,1-3H3/t12-,13-/m0/s1
• InChIKey: NNHMZWHBONKTEK-STQMWFEESA-N

名称和登记号

名称

• IUPAC标准名: (3S,4S)-1-{2-methyl-5H,6H,7H-pyrrolo[3,4-d]pyrimidin-4-yl}-4-(propan-2-yloxy)pyrrolidin-3-ol
• IUPAC传统名: (3S,4S)-4-isopropoxy-1-{2-methyl-5H,6H,7H-pyrrolo[3,4-d]pyrimidin-4-yl}pyrrolidin-3-ol
• 别名: (3S*,4S*)-4-isopropoxy-1-(2-methyl-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidin-4-yl)-3-pyrrolidinol

理论计算性质

JChem

• Acid pKa: 13.773342
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -1.1828631
• LogD (pH = 7.4): 0.41392973
• Log P: 0.7213883
• 摩尔折射率: 77.2438 cm^3
• 极化性: 29.405867 Å^3
• 极化表面积: 70.51 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: -1.64
• LOG S: 0.56
• 极化表面积: 70.51 Å^2
• 可自由旋转的化学键: 3