[(3R,4R)-1-(6-chloroquinolin-2-yl)-4-[(4-methylpiperazin-1-yl)methyl]pyrrolidin-3-yl]methanol

• ChemBase编号: 390286
• 分子式: C20H27ClN4O
• 平均质量: 374.90758
• 单一同位素质量: 374.18733918
• SMILES: N1(c2nc3c(cc(cc3)Cl)cc2)C[C@H]([C@H](C1)CO)CN1CCN(CC1)C
• Canonical SMILES: OC[C@H]1CN(C[C@H]1CN1CCN(CC1)C)c1ccc2c(n1)ccc(c2)Cl
• InChI: InChI=1S/C20H27ClN4O/c1-23-6-8-24(9-7-23)11-16-12-25(13-17(16)14-26)20-5-2-15-10-18(21)3-4-19(15)22-20/h2-5,10,16-17,26H,6-9,11-14H2,1H3/t16-,17-/m1/s1
• InChIKey: XPOTWHSJGMDYOR-IAGOWNOFSA-N

名称和登记号

名称

• IUPAC标准名: [(3R,4R)-1-(6-chloroquinolin-2-yl)-4-[(4-methylpiperazin-1-yl)methyl]pyrrolidin-3-yl]methanol
• IUPAC传统名: [(3R,4R)-1-(6-chloroquinolin-2-yl)-4-[(4-methylpiperazin-1-yl)methyl]pyrrolidin-3-yl]methanol
• 别名: {(3R*,4R*)-1-(6-chloroquinolin-2-yl)-4-[(4-methylpiperazin-1-yl)methyl]pyrrolidin-3-yl}methanol

理论计算性质

JChem

• Acid pKa: 15.417403
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.6502361
• LogD (pH = 7.4): 1.153655
• Log P: 2.3388119
• 摩尔折射率: 107.4471 cm^3
• 极化性: 42.414307 Å^3
• 极化表面积: 42.84 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: 4
• 质子供体: 1
• Log P: -0.02
• LOG S: -0.91
• 极化表面积: 42.84 Å^2
• 可自由旋转的化学键: 4