(3S,4S)-1-{[2-(2-methylphenyl)pyrimidin-5-yl]methyl}-4-(piperidin-1-yl)pyrrolidin-3-ol

• ChemBase编号: 643431
• 分子式: C21H28N4O
• 平均质量: 352.47322
• 单一同位素质量: 352.22631154
• SMILES: [C@H]1([C@H](CN(C1)Cc1cnc(nc1)c1c(C)cccc1)O)N1CCCCC1
• Canonical SMILES: O[C@H]1CN(C[C@@H]1N1CCCCC1)Cc1cnc(nc1)c1ccccc1C
• InChI: InChI=1S/C21H28N4O/c1-16-7-3-4-8-18(16)21-22-11-17(12-23-21)13-24-14-19(20(26)15-24)25-9-5-2-6-10-25/h3-4,7-8,11-12,19-20,26H,2,5-6,9-10,13-15H2,1H3/t19-,20-/m0/s1
• InChIKey: QMPXDTGHHMRRKC-PMACEKPBSA-N

名称和登记号

名称

• IUPAC标准名: (3S,4S)-1-{[2-(2-methylphenyl)pyrimidin-5-yl]methyl}-4-(piperidin-1-yl)pyrrolidin-3-ol
• IUPAC传统名: (3S,4S)-1-{[2-(2-methylphenyl)pyrimidin-5-yl]methyl}-4-(piperidin-1-yl)pyrrolidin-3-ol
• 别名: (3S*,4S*)-1-{[2-(2-methylphenyl)pyrimidin-5-yl]methyl}-4-piperidin-1-ylpyrrolidin-3-ol

理论计算性质

JChem

• Acid pKa: 14.184998
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.41812027
• LogD (pH = 7.4): 1.2682974
• Log P: 2.8819804
• 摩尔折射率: 115.5421 cm^3
• 极化性: 41.22797 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: 5
• 质子供体: 1
• Log P: 2.06
• LOG S: -2.52
• 极化表面积: 52.49 Å^2
• 可自由旋转的化学键: 4