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

• ChemBase编号: 770551
• 分子式: C22H27FN4O
• 平均质量: 382.4743832
• 单一同位素质量: 382.21688972
• SMILES: c1(n2c(nc1c1ccc(cc1)F)cccc2)CN1C[C@H]([C@H](C1)CO)CN(C)C
• Canonical SMILES: OC[C@H]1CN(C[C@H]1CN(C)C)Cc1c(nc2n1cccc2)c1ccc(cc1)F
• InChI: InChI=1S/C22H27FN4O/c1-25(2)11-17-12-26(13-18(17)15-28)14-20-22(16-6-8-19(23)9-7-16)24-21-5-3-4-10-27(20)21/h3-10,17-18,28H,11-15H2,1-2H3/t17-,18-/m1/s1
• InChIKey: CGEUSGBKIQSVBK-QZTJIDSGSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.41818
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -3.5649743
• LogD (pH = 7.4): -0.8728269
• Log P: 1.8509709
• 摩尔折射率: 111.208 cm^3
• 极化性: 43.40561 Å^3
• 极化表面积: 44.01 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.76
• LOG S: -2.48
• 极化表面积: 44.01 Å^2
• 可自由旋转的化学键: 6