1-{2-[(3R,4R)-3-hydroxy-3,4-dimethylpyrrolidin-1-yl]pyrimidin-4-yl}piperidin-4-ol

• ChemBase编号: 774694
• 分子式: C15H24N4O2
• 平均质量: 292.37666
• 单一同位素质量: 292.18992603
• SMILES: n1c(N2C[C@@]([C@@H](C2)C)(O)C)nccc1N1CCC(CC1)O
• Canonical SMILES: OC1CCN(CC1)c1ccnc(n1)N1C[C@H]([C@@](C1)(C)O)C
• InChI: InChI=1S/C15H24N4O2/c1-11-9-19(10-15(11,2)21)14-16-6-3-13(17-14)18-7-4-12(20)5-8-18/h3,6,11-12,20-21H,4-5,7-10H2,1-2H3/t11-,15+/m1/s1
• InChIKey: QCUHAALHRIHZAZ-ABAIWWIYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{2-[(3R,4R)-3-hydroxy-3,4-dimethylpyrrolidin-1-yl]pyrimidin-4-yl}piperidin-4-ol
• IUPAC传统名: 1-{2-[(3R,4R)-3-hydroxy-3,4-dimethylpyrrolidin-1-yl]pyrimidin-4-yl}piperidin-4-ol
• 别名: 1-{2-[(3R*,4R*)-3-hydroxy-3,4-dimethyl-1-pyrrolidinyl]-4-pyrimidinyl}-4-piperidinol

理论计算性质

JChem

• Acid pKa: 14.30629
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -0.27127635
• LogD (pH = 7.4): 0.7624453
• Log P: 0.8751264
• 摩尔折射率: 83.4768 cm^3
• 极化性: 30.874756 Å^3
• 极化表面积: 72.72 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 1.01
• LOG S: -2.19
• 极化表面积: 72.72 Å^2
• 可自由旋转的化学键: 2