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

• ChemBase编号: 719949
• 分子式: C21H34N4O2
• 平均质量: 374.52026
• 单一同位素质量: 374.26817635
• SMILES: c1(N2C[C@H]([C@H](C2)CO)CN2CCC(CC2)CO)nc(cc(n1)C)C1CCC1
• Canonical SMILES: OCC1CCN(CC1)C[C@@H]1CN(C[C@@H]1CO)c1nc(C)cc(n1)C1CCC1
• InChI: InChI=1S/C21H34N4O2/c1-15-9-20(17-3-2-4-17)23-21(22-15)25-11-18(19(12-25)14-27)10-24-7-5-16(13-26)6-8-24/h9,16-19,26-27H,2-8,10-14H2,1H3/t18-,19-/m1/s1
• InChIKey: GZVVFYHVDRIHCY-RTBURBONSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.140513
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -2.0921817
• LogD (pH = 7.4): -0.46798146
• Log P: 1.1565768
• 摩尔折射率: 108.6932 cm^3
• 极化性: 41.40973 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: 1.97
• LOG S: -2.6
• 极化表面积: 72.72 Å^2
• 可自由旋转的化学键: 6