[(3R,4R)-4-[(4-ethylpiperazin-1-yl)methyl]-1-(quinoxalin-2-yl)pyrrolidin-3-yl]methanol

• ChemBase编号: 481610
• 分子式: C20H29N5O
• 平均质量: 355.47716
• 单一同位素质量: 355.23721057
• SMILES: N1(c2nc3c(nc2)cccc3)C[C@H]([C@H](C1)CO)CN1CCN(CC1)CC
• Canonical SMILES: OC[C@H]1CN(C[C@H]1CN1CCN(CC1)CC)c1cnc2c(n1)cccc2
• InChI: InChI=1S/C20H29N5O/c1-2-23-7-9-24(10-8-23)12-16-13-25(14-17(16)15-26)20-11-21-18-5-3-4-6-19(18)22-20/h3-6,11,16-17,26H,2,7-10,12-15H2,1H3/t16-,17-/m1/s1
• InChIKey: DDYYINVMDYRPAD-IAGOWNOFSA-N

名称和登记号

名称

• IUPAC标准名: [(3R,4R)-4-[(4-ethylpiperazin-1-yl)methyl]-1-(quinoxalin-2-yl)pyrrolidin-3-yl]methanol
• IUPAC传统名: [(3R,4R)-4-[(4-ethylpiperazin-1-yl)methyl]-1-(quinoxalin-2-yl)pyrrolidin-3-yl]methanol
• 别名: {(3R*,4R*)-4-[(4-ethylpiperazin-1-yl)methyl]-1-quinoxalin-2-ylpyrrolidin-3-yl}methanol

理论计算性质

JChem

• Acid pKa: 15.417402
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -1.729903
• LogD (pH = 7.4): -0.0071458668
• Log P: 1.2597531
• 摩尔折射率: 104.862 cm^3
• 极化性: 41.5221 Å^3
• 极化表面积: 55.73 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: 5
• 质子供体: 1
• Log P: -0.49
• LOG S: -0.36
• 极化表面积: 55.73 Å^2
• 可自由旋转的化学键: 5