1-{2-[(2R,6S)-2,6-dimethylmorpholin-4-yl]pyrimidin-4-yl}pyrrolidin-3-ol

• ChemBase编号: 671845
• 分子式: C14H22N4O2
• 平均质量: 278.35008
• 单一同位素质量: 278.17427596
• SMILES: n1c(N2C[C@@H](O[C@@H](C2)C)C)nccc1N1CC(CC1)O
• Canonical SMILES: OC1CCN(C1)c1ccnc(n1)N1C[C@H](C)O[C@@H](C1)C
• InChI: InChI=1S/C14H22N4O2/c1-10-7-18(8-11(2)20-10)14-15-5-3-13(16-14)17-6-4-12(19)9-17/h3,5,10-12,19H,4,6-9H2,1-2H3/t10-,11+,12?
• InChIKey: JEVJFMUXWTZGHE-FOSCPWQOSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.829905
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.28729665
• LogD (pH = 7.4): 1.3083408
• Log P: 1.4118161
• 摩尔折射率: 78.61 cm^3
• 极化性: 29.110518 Å^3
• 极化表面积: 61.72 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: 4
• 质子供体: 1
• Log P: 1.38
• LOG S: -2.4
• 极化表面积: 61.72 Å^2
• 可自由旋转的化学键: 2