[(3R,4R)-1-(6-ethyl-2-methylpyrimidin-4-yl)-4-{[4-(hydroxymethyl)piperidin-1-yl]methyl}pyrrolidin-3-yl]methanol

• ChemBase编号: 455167
• 分子式: C19H32N4O2
• 平均质量: 348.48298
• 单一同位素质量: 348.25252628
• SMILES: N1(c2nc(nc(c2)CC)C)C[C@H]([C@H](C1)CO)CN1CCC(CC1)CO
• Canonical SMILES: OC[C@H]1CN(C[C@H]1CN1CCC(CC1)CO)c1cc(CC)nc(n1)C
• InChI: InChI=1S/C19H32N4O2/c1-3-18-8-19(21-14(2)20-18)23-10-16(17(11-23)13-25)9-22-6-4-15(12-24)5-7-22/h8,15-17,24-25H,3-7,9-13H2,1-2H3/t16-,17-/m1/s1
• InChIKey: RCHREFPQBNPIEL-IAGOWNOFSA-N

名称和登记号

名称

• IUPAC标准名: [(3R,4R)-1-(6-ethyl-2-methylpyrimidin-4-yl)-4-{[4-(hydroxymethyl)piperidin-1-yl]methyl}pyrrolidin-3-yl]methanol
• IUPAC传统名: [(3R,4R)-1-(6-ethyl-2-methylpyrimidin-4-yl)-4-{[4-(hydroxymethyl)piperidin-1-yl]methyl}pyrrolidin-3-yl]methanol
• 别名: ((3R*,4R*)-1-(6-ethyl-2-methylpyrimidin-4-yl)-4-{[4-(hydroxymethyl)piperidin-1-yl]methyl}pyrrolidin-3-yl)methanol

理论计算性质

JChem

• Acid pKa: 15.140553
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -3.4780798
• LogD (pH = 7.4): -0.71262187
• Log P: 1.110001
• 摩尔折射率: 101.7203 cm^3
• 极化性: 38.453663 Å^3
• 极化表面积: 72.72 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 0.33
• LOG S: -1.01
• 极化表面积: 72.72 Å^2
• 可自由旋转的化学键: 6