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

• ChemBase编号: 331606
• 分子式: C17H26N4O
• 平均质量: 302.41454
• 单一同位素质量: 302.21066147
• SMILES: c1(n2c(nc1C)cccc2)CN1C[C@H]([C@H](C1)CO)CN(C)C
• Canonical SMILES: OC[C@H]1CN(C[C@H]1CN(C)C)Cc1c(C)nc2n1cccc2
• InChI: InChI=1S/C17H26N4O/c1-13-16(21-7-5-4-6-17(21)18-13)11-20-9-14(8-19(2)3)15(10-20)12-22/h4-7,14-15,22H,8-12H2,1-3H3/t14-,15-/m1/s1
• InChIKey: FZHAHJNNJSTMMJ-HUUCEWRRSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.4181795
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -5.5078244
• LogD (pH = 7.4): -2.734934
• Log P: -0.19343664
• 摩尔折射率: 90.8189 cm^3
• 极化性: 34.568188 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: 0.47
• LOG S: -0.8
• 极化表面积: 44.01 Å^2
• 可自由旋转的化学键: 5