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

• ChemBase编号: 718970
• 分子式: C19H28N4O2S
• 平均质量: 376.51622
• 单一同位素质量: 376.19329716
• SMILES: c12c(N3C[C@H]([C@H](C3)CO)CN3C[C@H](O[C@H](C3)C)C)ncnc1sc(c2)C
• Canonical SMILES: OC[C@H]1CN(C[C@H]1CN1C[C@H](C)O[C@@H](C1)C)c1ncnc2c1cc(s2)C
• InChI: InChI=1S/C19H28N4O2S/c1-12-5-22(6-13(2)25-12)7-15-8-23(9-16(15)10-24)18-17-4-14(3)26-19(17)21-11-20-18/h4,11-13,15-16,24H,5-10H2,1-3H3/t12-,13+,15-,16-/m1/s1
• InChIKey: QZYATYKQXMTUHY-OCVGTWLNSA-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-{6-methylthieno[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-{6-methylthieno[2,3-d]pyrimidin-4-yl}pyrrolidin-3-yl]methanol
• 别名: [(3R*,4R*)-4-{[(2R*,6S*)-2,6-dimethylmorpholin-4-yl]methyl}-1-(6-methylthieno[2,3-d]pyrimidin-4-yl)pyrrolidin-3-yl]methanol

理论计算性质

JChem

• Acid pKa: 15.417403
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.07788754
• LogD (pH = 7.4): 1.6829164
• Log P: 2.3104799
• 摩尔折射率: 105.5963 cm^3
• 极化性: 40.43947 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: 1.26
• LOG S: -2.01
• 极化表面积: 61.72 Å^2
• 可自由旋转的化学键: 4