[(2S,4R)-4-(dimethylamino)-1-[2-(pyridin-3-yl)quinoline-4-carbonyl]pyrrolidin-2-yl]methanol

• ChemBase编号: 682115
• 分子式: C22H24N4O2
• 平均质量: 376.45156
• 单一同位素质量: 376.18992603
• SMILES: N1(C(=O)c2cc(nc3c2cccc3)c2cnccc2)C[C@@H](C[C@H]1CO)N(C)C
• Canonical SMILES: OC[C@@H]1C[C@H](CN1C(=O)c1cc(nc2c1cccc2)c1cccnc1)N(C)C
• InChI: InChI=1S/C22H24N4O2/c1-25(2)16-10-17(14-27)26(13-16)22(28)19-11-21(15-6-5-9-23-12-15)24-20-8-4-3-7-18(19)20/h3-9,11-12,16-17,27H,10,13-14H2,1-2H3/t16-,17+/m1/s1
• InChIKey: RLNDKFSRJIRASD-SJORKVTESA-N

名称和登记号

名称

• IUPAC标准名: [(2S,4R)-4-(dimethylamino)-1-[2-(pyridin-3-yl)quinoline-4-carbonyl]pyrrolidin-2-yl]methanol
• IUPAC传统名: [(2S,4R)-4-(dimethylamino)-1-[2-(pyridin-3-yl)quinoline-4-carbonyl]pyrrolidin-2-yl]methanol
• 别名: {(2S,4R)-4-(dimethylamino)-1-[(2-pyridin-3-ylquinolin-4-yl)carbonyl]pyrrolidin-2-yl}methanol

理论计算性质

JChem

• Acid pKa: 15.090992
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.3172516
• LogD (pH = 7.4): 0.4571331
• Log P: 1.5808076
• 摩尔折射率: 108.0066 cm^3
• 极化性: 44.185806 Å^3
• 极化表面积: 69.56 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: 1
• Log P: 1.67
• LOG S: -3.37
• 极化表面积: 69.56 Å^2
• 可自由旋转的化学键: 4