(3S,4S)-1-(6-methyl-2-phenylpyrimidin-4-yl)-4-(piperidin-1-yl)pyrrolidin-3-ol

• ChemBase编号: 661394
• 分子式: C20H26N4O
• 平均质量: 338.44664
• 单一同位素质量: 338.21066147
• SMILES: N1(c2nc(nc(c2)C)c2ccccc2)C[C@@H]([C@H](C1)O)N1CCCCC1
• Canonical SMILES: Cc1cc(nc(n1)c1ccccc1)N1C[C@@H]([C@H](C1)O)N1CCCCC1
• InChI: InChI=1S/C20H26N4O/c1-15-12-19(22-20(21-15)16-8-4-2-5-9-16)24-13-17(18(25)14-24)23-10-6-3-7-11-23/h2,4-5,8-9,12,17-18,25H,3,6-7,10-11,13-14H2,1H3/t17-,18-/m0/s1
• InChIKey: HLTSSDFGDYITEW-ROUUACIJSA-N

名称和登记号

名称

• IUPAC标准名: (3S,4S)-1-(6-methyl-2-phenylpyrimidin-4-yl)-4-(piperidin-1-yl)pyrrolidin-3-ol
• IUPAC传统名: (3S,4S)-1-(6-methyl-2-phenylpyrimidin-4-yl)-4-(piperidin-1-yl)pyrrolidin-3-ol
• 别名: (3S*,4S*)-1-(6-methyl-2-phenylpyrimidin-4-yl)-4-piperidin-1-ylpyrrolidin-3-ol

理论计算性质

JChem

• Acid pKa: 14.168205
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.1322242
• LogD (pH = 7.4): 2.1339376
• Log P: 3.4796999
• 摩尔折射率: 111.2918 cm^3
• 极化性: 38.984764 Å^3
• 极化表面积: 52.49 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.22
• LOG S: -3.41
• 极化表面积: 52.49 Å^2
• 可自由旋转的化学键: 3