[(3R,4R)-1-(4,6-dimethoxypyrimidin-2-yl)-4-{[(2R,6S)-2,6-dimethylmorpholin-4-yl]methyl}pyrrolidin-3-yl]methanol

• ChemBase编号: 634775
• 分子式: C18H30N4O4
• 平均质量: 366.4552
• 单一同位素质量: 366.22670546
• SMILES: c1(N2C[C@H]([C@H](C2)CO)CN2C[C@@H](O[C@@H](C2)C)C)nc(cc(n1)OC)OC
• Canonical SMILES: OC[C@H]1CN(C[C@H]1CN1C[C@H](C)O[C@@H](C1)C)c1nc(OC)cc(n1)OC
• InChI: InChI=1S/C18H30N4O4/c1-12-6-21(7-13(2)26-12)8-14-9-22(10-15(14)11-23)18-19-16(24-3)5-17(20-18)25-4/h5,12-15,23H,6-11H2,1-4H3/t12-,13+,14-,15-/m1/s1
• InChIKey: BOGGDPXWYXEXQT-LXTVHRRPSA-N

名称和登记号

名称

• IUPAC标准名: [(3R,4R)-1-(4,6-dimethoxypyrimidin-2-yl)-4-{[(2R,6S)-2,6-dimethylmorpholin-4-yl]methyl}pyrrolidin-3-yl]methanol
• IUPAC传统名: [(3R,4R)-1-(4,6-dimethoxypyrimidin-2-yl)-4-{[(2R,6S)-2,6-dimethylmorpholin-4-yl]methyl}pyrrolidin-3-yl]methanol
• 别名: ((3R*,4R*)-1-(4,6-dimethoxypyrimidin-2-yl)-4-{[(2R*,6S*)-2,6-dimethylmorpholin-4-yl]methyl}pyrrolidin-3-yl)methanol

理论计算性质

JChem

• Acid pKa: 15.417327
• 质子受体: 8
• 质子供体: 1
• LogD (pH = 5.5): -0.79179114
• LogD (pH = 7.4): 0.9221141
• Log P: 1.3790333
• 摩尔折射率: 100.4332 cm^3
• 极化性: 38.242954 Å^3
• 极化表面积: 80.18 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: 1
• Log P: 2.14
• LOG S: -2.69
• 极化表面积: 80.18 Å^2
• 可自由旋转的化学键: 6