[(3R,4R)-4-{[(2R,6S)-2,6-dimethylmorpholin-4-yl]methyl}-1-{7H-pyrrolo[2,3-d]pyrimidin-4-yl}pyrrolidin-3-yl]methanol

• ChemBase编号: 448642
• 分子式: C18H27N5O2
• 平均质量: 345.43928
• 单一同位素质量: 345.21647513
• SMILES: N1(c2c3c(ncn2)[nH]cc3)C[C@H]([C@H](C1)CO)CN1C[C@H](O[C@H](C1)C)C
• Canonical SMILES: OC[C@H]1CN(C[C@H]1CN1C[C@H](C)O[C@@H](C1)C)c1ncnc2c1cc[nH]2
• InChI: InChI=1S/C18H27N5O2/c1-12-5-22(6-13(2)25-12)7-14-8-23(9-15(14)10-24)18-16-3-4-19-17(16)20-11-21-18/h3-4,11-15,24H,5-10H2,1-2H3,(H,19,20,21)/t12-,13+,14-,15-/m1/s1
• InChIKey: MFYWEIKHOGHLBS-LXTVHRRPSA-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-{7H-pyrrolo[2,3-d]pyrimidin-4-yl}pyrrolidin-3-yl]methanol
• IUPAC传统名: [(3R,4R)-4-{[(2R,6S)-2,6-dimethylmorpholin-4-yl]methyl}-1-{7H-pyrrolo[2,3-d]pyrimidin-4-yl}pyrrolidin-3-yl]methanol
• 别名: [(3R*,4R*)-4-{[(2R*,6S*)-2,6-dimethylmorpholin-4-yl]methyl}-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrrolidin-3-yl]methanol

理论计算性质

JChem

• Acid pKa: 13.556878
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -2.835015
• LogD (pH = 7.4): 0.09719845
• Log P: 0.88735634
• 摩尔折射率: 98.2864 cm^3
• 极化性: 37.702183 Å^3
• 极化表面积: 77.51 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: 0.12
• LOG S: -0.81
• 极化表面积: 77.51 Å^2
• 可自由旋转的化学键: 4