5-[(3S,4S)-3-hydroxy-4-(propan-2-yloxy)pyrrolidine-1-carbonyl]-2-(phenoxymethyl)pyrimidin-4-ol

• ChemBase编号: 590965
• 分子式: C19H23N3O5
• 平均质量: 373.40302
• 单一同位素质量: 373.16377085
• SMILES: N1(C(=O)c2c(nc(nc2)COc2ccccc2)O)C[C@@H]([C@H](C1)O)OC(C)C
• Canonical SMILES: CC(O[C@H]1CN(C[C@@H]1O)C(=O)c1cnc(nc1O)COc1ccccc1)C
• InChI: InChI=1S/C19H23N3O5/c1-12(2)27-16-10-22(9-15(16)23)19(25)14-8-20-17(21-18(14)24)11-26-13-6-4-3-5-7-13/h3-8,12,15-16,23H,9-11H2,1-2H3,(H,20,21,24)/t15-,16-/m0/s1
• InChIKey: MJWFMCPLWZHLJC-HOTGVXAUSA-N

名称和登记号

名称

• IUPAC标准名: 5-[(3S,4S)-3-hydroxy-4-(propan-2-yloxy)pyrrolidine-1-carbonyl]-2-(phenoxymethyl)pyrimidin-4-ol
• IUPAC传统名: 5-[(3S,4S)-3-hydroxy-4-isopropoxypyrrolidine-1-carbonyl]-2-(phenoxymethyl)pyrimidin-4-ol
• 别名: 5-{[(3S*,4S*)-3-hydroxy-4-isopropoxypyrrolidin-1-yl]carbonyl}-2-(phenoxymethyl)pyrimidin-4-ol

理论计算性质

JChem

• Acid pKa: 10.56227
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): 2.1857922
• LogD (pH = 7.4): 2.1855056
• Log P: 2.185796
• 摩尔折射率: 98.3496 cm^3
• 极化性: 37.634663 Å^3
• 极化表面积: 105.01 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 2
• Log P: -0.32
• LOG S: -2.96
• 极化表面积: 105.01 Å^2
• 可自由旋转的化学键: 6