[(3R,4R)-1-(8-chloroquinolin-2-yl)-4-[(4-ethylpiperazin-1-yl)methyl]pyrrolidin-3-yl]methanol

• ChemBase编号: 580238
• 分子式: C21H29ClN4O
• 平均质量: 388.93416
• 单一同位素质量: 388.20298925
• SMILES: N1(c2nc3c(Cl)cccc3cc2)C[C@H]([C@H](C1)CO)CN1CCN(CC1)CC
• Canonical SMILES: OC[C@H]1CN(C[C@H]1CN1CCN(CC1)CC)c1ccc2c(n1)c(Cl)ccc2
• InChI: InChI=1S/C21H29ClN4O/c1-2-24-8-10-25(11-9-24)12-17-13-26(14-18(17)15-27)20-7-6-16-4-3-5-19(22)21(16)23-20/h3-7,17-18,27H,2,8-15H2,1H3/t17-,18-/m1/s1
• InChIKey: ZLYWHQZPLFYDRH-QZTJIDSGSA-N

名称和登记号

名称

• IUPAC标准名: [(3R,4R)-1-(8-chloroquinolin-2-yl)-4-[(4-ethylpiperazin-1-yl)methyl]pyrrolidin-3-yl]methanol
• IUPAC传统名: [(3R,4R)-1-(8-chloroquinolin-2-yl)-4-[(4-ethylpiperazin-1-yl)methyl]pyrrolidin-3-yl]methanol
• 别名: {(3R*,4R*)-1-(8-chloroquinolin-2-yl)-4-[(4-ethylpiperazin-1-yl)methyl]pyrrolidin-3-yl}methanol

理论计算性质

JChem

• Acid pKa: 15.417404
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.33552855
• LogD (pH = 7.4): 1.3915578
• Log P: 2.69562
• 摩尔折射率: 112.1957 cm^3
• 极化性: 44.285206 Å^3
• 极化表面积: 42.84 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: 0.12
• LOG S: -1.13
• 极化表面积: 42.84 Å^2
• 可自由旋转的化学键: 5