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

• ChemBase编号: 678693
• 分子式: C20H34N4O2
• 平均质量: 362.50956
• 单一同位素质量: 362.26817635
• SMILES: N1(c2nc(nc(c2)C)CCC)C[C@H]([C@H](C1)CO)CN1CCC(CC1)CO
• Canonical SMILES: CCCc1nc(cc(n1)C)N1C[C@H]([C@H](C1)CO)CN1CCC(CC1)CO
• InChI: InChI=1S/C20H34N4O2/c1-3-4-19-21-15(2)9-20(22-19)24-11-17(18(12-24)14-26)10-23-7-5-16(13-25)6-8-23/h9,16-18,25-26H,3-8,10-14H2,1-2H3/t17-,18-/m1/s1
• InChIKey: UZOJKSMPIFLYPX-QZTJIDSGSA-N

名称和登记号

名称

• IUPAC标准名: [(3R,4R)-4-{[4-(hydroxymethyl)piperidin-1-yl]methyl}-1-(6-methyl-2-propylpyrimidin-4-yl)pyrrolidin-3-yl]methanol
• IUPAC传统名: [(3R,4R)-4-{[4-(hydroxymethyl)piperidin-1-yl]methyl}-1-(6-methyl-2-propylpyrimidin-4-yl)pyrrolidin-3-yl]methanol
• 别名: (1-{[(3R*,4R*)-4-(hydroxymethyl)-1-(6-methyl-2-propylpyrimidin-4-yl)pyrrolidin-3-yl]methyl}piperidin-4-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): -3.0201855
• LogD (pH = 7.4): -0.2853469
• Log P: 1.5302402
• 摩尔折射率: 106.3213 cm^3
• 极化性: 40.293518 Å^3
• 极化表面积: 72.72 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 0.86
• LOG S: -1.57
• 极化表面积: 72.72 Å^2
• 可自由旋转的化学键: 7