[(3R,4R)-4-(piperidin-1-ylmethyl)-1-(pyrimidin-2-yl)pyrrolidin-3-yl]methanol

• ChemBase编号: 776561
• 分子式: C15H24N4O
• 平均质量: 276.37726
• 单一同位素质量: 276.19501141
• SMILES: N1(c2ncccn2)C[C@H]([C@H](C1)CO)CN1CCCCC1
• Canonical SMILES: OC[C@H]1CN(C[C@H]1CN1CCCCC1)c1ncccn1
• InChI: InChI=1S/C15H24N4O/c20-12-14-11-19(15-16-5-4-6-17-15)10-13(14)9-18-7-2-1-3-8-18/h4-6,13-14,20H,1-3,7-12H2/t13-,14-/m1/s1
• InChIKey: OQMDJGCTGOQOJK-ZIAGYGMSSA-N

名称和登记号

名称

• IUPAC标准名: [(3R,4R)-4-(piperidin-1-ylmethyl)-1-(pyrimidin-2-yl)pyrrolidin-3-yl]methanol
• IUPAC传统名: [(3R,4R)-4-(piperidin-1-ylmethyl)-1-(pyrimidin-2-yl)pyrrolidin-3-yl]methanol
• 别名: [(3R*,4R*)-4-(piperidin-1-ylmethyl)-1-pyrimidin-2-ylpyrrolidin-3-yl]methanol

理论计算性质

JChem

• Acid pKa: 15.417328
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.5613627
• LogD (pH = 7.4): -1.089284
• Log P: 0.7411773
• 摩尔折射率: 81.1097 cm^3
• 极化性: 30.623701 Å^3
• 极化表面积: 52.49 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.29
• LOG S: -1.31
• 极化表面积: 52.49 Å^2
• 可自由旋转的化学键: 4