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

• ChemBase编号: 398625
• 分子式: C18H30N4O2
• 平均质量: 334.4564
• 单一同位素质量: 334.23687622
• SMILES: c1(N2C[C@H]([C@H](C2)CO)CN2C[C@@H](O[C@@H](C2)C)C)nc(cc(n1)C)C
• Canonical SMILES: OC[C@H]1CN(C[C@H]1CN1C[C@H](C)O[C@@H](C1)C)c1nc(C)cc(n1)C
• InChI: InChI=1S/C18H30N4O2/c1-12-5-13(2)20-18(19-12)22-9-16(17(10-22)11-23)8-21-6-14(3)24-15(4)7-21/h5,14-17,23H,6-11H2,1-4H3/t14-,15+,16-,17-/m1/s1
• InChIKey: CJPAWHBYPORCFK-YYIAUSFCSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.417327
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -1.4900982
• LogD (pH = 7.4): 0.29262966
• Log P: 0.7682012
• 摩尔折射率: 96.0628 cm^3
• 极化性: 36.68966 Å^3
• 极化表面积: 61.72 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.54
• LOG S: -1.95
• 极化表面积: 61.72 Å^2
• 可自由旋转的化学键: 4