2-({[(3S,4S)-4-hydroxy-1-(propan-2-yl)pyrrolidin-3-yl]amino}methyl)-6-methylquinolin-4-ol

• ChemBase编号: 634735
• 分子式: C18H25N3O2
• 平均质量: 315.41
• 单一同位素质量: 315.19467706
• SMILES: N1(C[C@@H]([C@H](C1)O)NCc1nc2c(c(c1)O)cc(cc2)C)C(C)C
• Canonical SMILES: O[C@H]1CN(C[C@@H]1NCc1cc(O)c2c(n1)ccc(c2)C)C(C)C
• InChI: InChI=1S/C18H25N3O2/c1-11(2)21-9-16(18(23)10-21)19-8-13-7-17(22)14-6-12(3)4-5-15(14)20-13/h4-7,11,16,18-19,23H,8-10H2,1-3H3,(H,20,22)/t16-,18-/m0/s1
• InChIKey: GFVDRTICWZZNAR-WMZOPIPTSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.3687525
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -0.7382243
• LogD (pH = 7.4): 1.0182495
• Log P: 2.0305119
• 摩尔折射率: 90.5774 cm^3
• 极化性: 37.003437 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: 2.43
• LOG S: -2.57
• 极化表面积: 68.62 Å^2
• 可自由旋转的化学键: 4