2-{[(3S,4R)-3-(dimethylamino)-4-propylpyrrolidin-1-yl]methyl}quinolin-4-ol

• ChemBase编号: 631051
• 分子式: C19H27N3O
• 平均质量: 313.43718
• 单一同位素质量: 313.2154125
• SMILES: N1(C[C@H]([C@@H](C1)N(C)C)CCC)Cc1nc2c(c(c1)O)cccc2
• Canonical SMILES: CCC[C@@H]1CN(C[C@H]1N(C)C)Cc1cc(O)c2c(n1)cccc2
• InChI: InChI=1S/C19H27N3O/c1-4-7-14-11-22(13-18(14)21(2)3)12-15-10-19(23)16-8-5-6-9-17(16)20-15/h5-6,8-10,14,18H,4,7,11-13H2,1-3H3,(H,20,23)/t14-,18-/m1/s1
• InChIKey: HAWZKXJVHXHMNF-RDTXWAMCSA-N

名称和登记号

名称

• IUPAC标准名: 2-{[(3S,4R)-3-(dimethylamino)-4-propylpyrrolidin-1-yl]methyl}quinolin-4-ol
• IUPAC传统名: 2-{[(3S,4R)-3-(dimethylamino)-4-propylpyrrolidin-1-yl]methyl}quinolin-4-ol
• 别名: 2-{[(3S*,4R*)-3-(dimethylamino)-4-propylpyrrolidin-1-yl]methyl}quinolin-4-ol

理论计算性质

JChem

• Acid pKa: 10.285044
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.2783125
• LogD (pH = 7.4): 0.9253269
• Log P: 2.7101674
• 摩尔折射率: 94.1848 cm^3
• 极化性: 38.35013 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: 3.24
• LOG S: -3.25
• 极化表面积: 39.6 Å^2
• 可自由旋转的化学键: 5