2-({[(3R,5S)-5-(hydroxymethyl)-1-methylpyrrolidin-3-yl]amino}methyl)-5,8-dimethylquinolin-4-ol

• ChemBase编号: 617830
• 分子式: C18H25N3O2
• 平均质量: 315.41
• 单一同位素质量: 315.19467706
• SMILES: c12c(c(cc(n1)CN[C@@H]1C[C@H](N(C1)C)CO)O)c(ccc2C)C
• Canonical SMILES: OC[C@@H]1C[C@H](CN1C)NCc1cc(O)c2c(n1)c(C)ccc2C
• InChI: InChI=1S/C18H25N3O2/c1-11-4-5-12(2)18-17(11)16(23)7-13(20-18)8-19-14-6-15(10-22)21(3)9-14/h4-5,7,14-15,19,22H,6,8-10H2,1-3H3,(H,20,23)/t14-,15+/m1/s1
• InChIKey: NISUGPVORPYSBR-CABCVRRESA-N

名称和登记号

名称

• IUPAC标准名: 2-({[(3R,5S)-5-(hydroxymethyl)-1-methylpyrrolidin-3-yl]amino}methyl)-5,8-dimethylquinolin-4-ol
• IUPAC传统名: 2-({[(3R,5S)-5-(hydroxymethyl)-1-methylpyrrolidin-3-yl]amino}methyl)-5,8-dimethylquinolin-4-ol
• 别名: 2-({[(3R,5S)-5-(hydroxymethyl)-1-methylpyrrolidin-3-yl]amino}methyl)-5,8-dimethylquinolin-4-ol

理论计算性质

JChem

• Acid pKa: 10.444375
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -1.1186345
• LogD (pH = 7.4): 0.8669466
• Log P: 1.8305101
• 摩尔折射率: 91.3166 cm^3
• 极化性: 36.92465 Å^3
• 极化表面积: 68.62 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: 3
• Log P: 2.78
• LOG S: -2.87
• 极化表面积: 68.62 Å^2
• 可自由旋转的化学键: 4