(3S,4S)-1-[(3-methylquinoxalin-2-yl)methyl]-4-(piperidin-1-yl)pyrrolidin-3-ol

• ChemBase编号: 857977
• 分子式: C19H26N4O
• 平均质量: 326.43594
• 单一同位素质量: 326.21066147
• SMILES: N1(Cc2nc3c(nc2C)cccc3)C[C@@H]([C@H](C1)O)N1CCCCC1
• Canonical SMILES: O[C@H]1CN(C[C@@H]1N1CCCCC1)Cc1nc2ccccc2nc1C
• InChI: InChI=1S/C19H26N4O/c1-14-17(21-16-8-4-3-7-15(16)20-14)11-22-12-18(19(24)13-22)23-9-5-2-6-10-23/h3-4,7-8,18-19,24H,2,5-6,9-13H2,1H3/t18-,19-/m0/s1
• InChIKey: RMYBRSQCJZHSET-OALUTQOASA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.184898
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.5978884
• LogD (pH = 7.4): 0.039973117
• Log P: 1.580235
• 摩尔折射率: 93.8872 cm^3
• 极化性: 38.47356 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: 5
• 质子供体: 1
• Log P: 1.04
• LOG S: -1.46
• 极化表面积: 52.49 Å^2
• 可自由旋转的化学键: 3