[(3R,4R)-4-[(dimethylamino)methyl]-1-[(6-methylquinolin-5-yl)methyl]pyrrolidin-3-yl]methanol

• ChemBase编号: 548487
• 分子式: C19H27N3O
• 平均质量: 313.43718
• 单一同位素质量: 313.2154125
• SMILES: N1(Cc2c3c(nccc3)ccc2C)C[C@H]([C@H](C1)CO)CN(C)C
• Canonical SMILES: OC[C@H]1CN(C[C@H]1CN(C)C)Cc1c(C)ccc2c1cccn2
• InChI: InChI=1S/C19H27N3O/c1-14-6-7-19-17(5-4-8-20-19)18(14)12-22-10-15(9-21(2)3)16(11-22)13-23/h4-8,15-16,23H,9-13H2,1-3H3/t15-,16-/m1/s1
• InChIKey: OOANXYFKYDVOME-HZPDHXFCSA-N

名称和登记号

名称

• IUPAC标准名: [(3R,4R)-4-[(dimethylamino)methyl]-1-[(6-methylquinolin-5-yl)methyl]pyrrolidin-3-yl]methanol
• IUPAC传统名: [(3R,4R)-4-[(dimethylamino)methyl]-1-[(6-methylquinolin-5-yl)methyl]pyrrolidin-3-yl]methanol
• 别名: {(3R*,4R*)-4-[(dimethylamino)methyl]-1-[(6-methylquinolin-5-yl)methyl]pyrrolidin-3-yl}methanol

理论计算性质

JChem

• Acid pKa: 15.418184
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -3.9979787
• LogD (pH = 7.4): -1.5872451
• Log P: 1.6399645
• 摩尔折射率: 95.434 cm^3
• 极化性: 38.284332 Å^3
• 极化表面积: 39.6 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.21
• LOG S: -1.51
• 极化表面积: 39.6 Å^2
• 可自由旋转的化学键: 5