[(2S,4R)-4-(dimethylamino)-1-({2-phenylimidazo[1,2-a]pyridin-3-yl}methyl)pyrrolidin-2-yl]methanol

• ChemBase编号: 706837
• 分子式: C21H26N4O
• 平均质量: 350.45734
• 单一同位素质量: 350.21066147
• SMILES: c1(n2c(nc1c1ccccc1)cccc2)CN1C[C@@H](C[C@H]1CO)N(C)C
• Canonical SMILES: OC[C@@H]1C[C@H](CN1Cc1c(nc2n1cccc2)c1ccccc1)N(C)C
• InChI: InChI=1S/C21H26N4O/c1-23(2)17-12-18(15-26)24(13-17)14-19-21(16-8-4-3-5-9-16)22-20-10-6-7-11-25(19)20/h3-11,17-18,26H,12-15H2,1-2H3/t17-,18+/m1/s1
• InChIKey: VLLFYPQBSQGXPX-MSOLQXFVSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.109067
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.6444148
• LogD (pH = 7.4): -0.005313853
• Log P: 1.9905344
• 摩尔折射率: 105.669 cm^3
• 极化性: 41.966343 Å^3
• 极化表面积: 44.01 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: 2.53
• LOG S: -2.91
• 极化表面积: 44.01 Å^2
• 可自由旋转的化学键: 5