1-{[(3R,4R)-4-(hydroxymethyl)-1-[2-methyl-6-(propan-2-yl)pyrimidin-4-yl]pyrrolidin-3-yl]methyl}piperidin-4-ol

• ChemBase编号: 680191
• 分子式: C19H32N4O2
• 平均质量: 348.48298
• 单一同位素质量: 348.25252628
• SMILES: N1(c2nc(nc(c2)C(C)C)C)C[C@H]([C@H](C1)CO)CN1CCC(CC1)O
• Canonical SMILES: OC[C@H]1CN(C[C@H]1CN1CCC(CC1)O)c1cc(nc(n1)C)C(C)C
• InChI: InChI=1S/C19H32N4O2/c1-13(2)18-8-19(21-14(3)20-18)23-10-15(16(11-23)12-24)9-22-6-4-17(25)5-7-22/h8,13,15-17,24-25H,4-7,9-12H2,1-3H3/t15-,16-/m1/s1
• InChIKey: ZIFOXZQDLBUTMP-HZPDHXFCSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.981197
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -3.0634236
• LogD (pH = 7.4): -0.31688696
• Log P: 1.2183781
• 摩尔折射率: 101.4768 cm^3
• 极化性: 38.45316 Å^3
• 极化表面积: 72.72 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: 2
• Log P: 0.01
• LOG S: -0.74
• 极化表面积: 72.72 Å^2
• 可自由旋转的化学键: 5