[(3R,4R)-1-{2,7-dimethylimidazo[1,2-a]pyridine-3-carbonyl}-4-[(4-methylpiperazin-1-yl)methyl]pyrrolidin-3-yl]methanol

• ChemBase编号: 646724
• 分子式: C21H31N5O2
• 平均质量: 385.50314
• 单一同位素质量: 385.24777526
• SMILES: c1(n2c(nc1C)cc(cc2)C)C(=O)N1C[C@H]([C@H](C1)CO)CN1CCN(CC1)C
• Canonical SMILES: OC[C@H]1CN(C[C@H]1CN1CCN(CC1)C)C(=O)c1c(C)nc2n1ccc(c2)C
• InChI: InChI=1S/C21H31N5O2/c1-15-4-5-26-19(10-15)22-16(2)20(26)21(28)25-12-17(18(13-25)14-27)11-24-8-6-23(3)7-9-24/h4-5,10,17-18,27H,6-9,11-14H2,1-3H3/t17-,18-/m1/s1
• InChIKey: AFXBNKAFLFRJQB-QZTJIDSGSA-N

名称和登记号

名称

• IUPAC标准名: [(3R,4R)-1-{2,7-dimethylimidazo[1,2-a]pyridine-3-carbonyl}-4-[(4-methylpiperazin-1-yl)methyl]pyrrolidin-3-yl]methanol
• IUPAC传统名: [(3R,4R)-1-{2,7-dimethylimidazo[1,2-a]pyridine-3-carbonyl}-4-[(4-methylpiperazin-1-yl)methyl]pyrrolidin-3-yl]methanol
• 别名: {(3R*,4R*)-1-[(2,7-dimethylimidazo[1,2-a]pyridin-3-yl)carbonyl]-4-[(4-methylpiperazin-1-yl)methyl]pyrrolidin-3-yl}methanol

理论计算性质

JChem

• Acid pKa: 15.417322
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -3.4554007
• LogD (pH = 7.4): -1.6481441
• Log P: -0.4763
• 摩尔折射率: 112.2393 cm^3
• 极化性: 42.13206 Å^3
• 极化表面积: 64.32 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: -0.54
• LOG S: -2.86
• 极化表面积: 64.32 Å^2
• 可自由旋转的化学键: 4