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

• ChemBase编号: 792250
• 分子式: C17H27ClN4O
• 平均质量: 338.87548
• 单一同位素质量: 338.18733918
• SMILES: N1(c2ncccc2Cl)C[C@H]([C@H](C1)CO)CN1CCN(CC1)CC
• Canonical SMILES: OC[C@H]1CN(C[C@H]1CN1CCN(CC1)CC)c1ncccc1Cl
• InChI: InChI=1S/C17H27ClN4O/c1-2-20-6-8-21(9-7-20)10-14-11-22(12-15(14)13-23)17-16(18)4-3-5-19-17/h3-5,14-15,23H,2,6-13H2,1H3/t14-,15-/m1/s1
• InChIKey: XIXCUFWIHIHYOL-HUUCEWRRSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.417402
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.7188926
• LogD (pH = 7.4): 0.054947197
• Log P: 1.3202928
• 摩尔折射率: 96.1175 cm^3
• 极化性: 36.770626 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: 0.87
• LOG S: -1.41
• 极化表面积: 42.84 Å^2
• 可自由旋转的化学键: 5