2-{[(3S,4S)-3,4-bis(hydroxymethyl)pyrrolidin-1-yl]methyl}-6-methylquinolin-4-ol

• ChemBase编号: 717285
• 分子式: C17H22N2O3
• 平均质量: 302.36818
• 单一同位素质量: 302.16304257
• SMILES: N1(C[C@H]([C@@H](C1)CO)CO)Cc1nc2c(c(c1)O)cc(cc2)C
• Canonical SMILES: OC[C@@H]1CN(C[C@H]1CO)Cc1cc(O)c2c(n1)ccc(c2)C
• InChI: InChI=1S/C17H22N2O3/c1-11-2-3-16-15(4-11)17(22)5-14(18-16)8-19-6-12(9-20)13(7-19)10-21/h2-5,12-13,20-21H,6-10H2,1H3,(H,18,22)/t12-,13-/m0/s1
• InChIKey: PPMPAKDVPRSOGX-STQMWFEESA-N

名称和登记号

名称

• IUPAC标准名: 2-{[(3S,4S)-3,4-bis(hydroxymethyl)pyrrolidin-1-yl]methyl}-6-methylquinolin-4-ol
• IUPAC传统名: 2-{[(3S,4S)-3,4-bis(hydroxymethyl)pyrrolidin-1-yl]methyl}-6-methylquinolin-4-ol
• 别名: 2-{[(3S*,4S*)-3,4-bis(hydroxymethyl)pyrrolidin-1-yl]methyl}-6-methylquinolin-4-ol

理论计算性质

JChem

• 极化性: 34.2343 Å^3
• 极化表面积: 76.82 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true
• Acid pKa: 10.259126
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -1.2307757
• LogD (pH = 7.4): 0.37660924
• Log P: 0.70912457
• 摩尔折射率: 85.1659 cm^3

Provided by Chembridge

• 极化表面积: 76.82 Å^2
• 可自由旋转的化学键: 4
• 质子受体: 5
• 质子供体: 3
• Log P: 0.62
• LOG S: -0.93