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

• ChemBase编号: 530609
• 分子式: C16H27N5O2
• 平均质量: 321.41788
• 单一同位素质量: 321.21647513
• SMILES: c1(N2C[C@H]([C@H](C2)CO)CN2C[C@@H](O[C@@H](C2)C)C)nc(ccn1)N
• Canonical SMILES: OC[C@H]1CN(C[C@H]1CN1C[C@H](C)O[C@@H](C1)C)c1nccc(n1)N
• InChI: InChI=1S/C16H27N5O2/c1-11-5-20(6-12(2)23-11)7-13-8-21(9-14(13)10-22)16-18-4-3-15(17)19-16/h3-4,11-14,22H,5-10H2,1-2H3,(H2,17,18,19)/t11-,12+,13-,14-/m1/s1
• InChIKey: WBERRIPUDMIDRF-XJFOESAGSA-N

名称和登记号

名称

• IUPAC标准名: [(3R,4R)-1-(4-aminopyrimidin-2-yl)-4-{[(2R,6S)-2,6-dimethylmorpholin-4-yl]methyl}pyrrolidin-3-yl]methanol
• IUPAC传统名: [(3R,4R)-1-(4-aminopyrimidin-2-yl)-4-{[(2R,6S)-2,6-dimethylmorpholin-4-yl]methyl}pyrrolidin-3-yl]methanol
• 别名: ((3R*,4R*)-1-(4-aminopyrimidin-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: 7
• 质子供体: 2
• LogD (pH = 5.5): -2.9963343
• LogD (pH = 7.4): -0.35095927
• Log P: 0.2709924
• 摩尔折射率: 91.8937 cm^3
• 极化性: 34.311802 Å^3
• 极化表面积: 87.74 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: 2
• Log P: 0.7
• LOG S: -1.13
• 极化表面积: 87.74 Å^2
• 可自由旋转的化学键: 4