[(3R,4R)-4-{[(2R,6S)-2,6-dimethylmorpholin-4-yl]methyl}-1-[5-(propan-2-yl)pyrimidin-4-yl]pyrrolidin-3-yl]methanol

• ChemBase编号: 654637
• 分子式: C19H32N4O2
• 平均质量: 348.48298
• 单一同位素质量: 348.25252628
• SMILES: N1(c2c(C(C)C)cncn2)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)c1ncncc1C(C)C
• InChI: InChI=1S/C19H32N4O2/c1-13(2)18-5-20-12-21-19(18)23-9-16(17(10-23)11-24)8-22-6-14(3)25-15(4)7-22/h5,12-17,24H,6-11H2,1-4H3/t14-,15+,16-,17-/m1/s1
• InChIKey: OJBPJKPKAWWIDO-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-[5-(propan-2-yl)pyrimidin-4-yl]pyrrolidin-3-yl]methanol
• IUPAC传统名: [(3R,4R)-4-{[(2R,6S)-2,6-dimethylmorpholin-4-yl]methyl}-1-(5-isopropylpyrimidin-4-yl)pyrrolidin-3-yl]methanol
• 别名: [(3R*,4R*)-4-{[(2R*,6S*)-2,6-dimethyl-4-morpholinyl]methyl}-1-(5-isopropyl-4-pyrimidinyl)-3-pyrrolidinyl]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): -0.7023572
• LogD (pH = 7.4): 1.1304679
• Log P: 1.6661415
• 摩尔折射率: 101.4381 cm^3
• 极化性: 38.602695 Å^3
• 极化表面积: 61.72 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 0.9
• LOG S: -1.5
• 极化表面积: 61.72 Å^2
• 可自由旋转的化学键: 5