[(3R,4R)-1-(4-cyclobutyl-6-methylpyrimidin-2-yl)-4-(piperidin-1-ylmethyl)pyrrolidin-3-yl]methanol

• ChemBase编号: 853029
• 分子式: C20H32N4O
• 平均质量: 344.49428
• 单一同位素质量: 344.25761166
• SMILES: c1(N2C[C@H]([C@H](C2)CO)CN2CCCCC2)nc(cc(n1)C)C1CCC1
• Canonical SMILES: OC[C@H]1CN(C[C@H]1CN1CCCCC1)c1nc(C)cc(n1)C1CCC1
• InChI: InChI=1S/C20H32N4O/c1-15-10-19(16-6-5-7-16)22-20(21-15)24-12-17(18(13-24)14-25)11-23-8-3-2-4-9-23/h10,16-18,25H,2-9,11-14H2,1H3/t17-,18-/m1/s1
• InChIKey: SEDIFNRVKZJANX-QZTJIDSGSA-N

名称和登记号

名称

• IUPAC标准名: [(3R,4R)-1-(4-cyclobutyl-6-methylpyrimidin-2-yl)-4-(piperidin-1-ylmethyl)pyrrolidin-3-yl]methanol
• IUPAC传统名: [(3R,4R)-1-(4-cyclobutyl-6-methylpyrimidin-2-yl)-4-(piperidin-1-ylmethyl)pyrrolidin-3-yl]methanol
• 别名: [(3R*,4R*)-1-(4-cyclobutyl-6-methylpyrimidin-2-yl)-4-(piperidin-1-ylmethyl)pyrrolidin-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): -1.1141286
• LogD (pH = 7.4): 0.39009798
• Log P: 2.2282825
• 摩尔折射率: 102.2929 cm^3
• 极化性: 38.94504 Å^3
• 极化表面积: 52.49 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: 4
• 质子供体: 1
• Log P: 3.14
• LOG S: -3.39
• 极化表面积: 52.49 Å^2
• 可自由旋转的化学键: 5