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

• ChemBase编号: 321354
• 分子式: C16H25FN4O
• 平均质量: 308.3943032
• 单一同位素质量: 308.20123966
• SMILES: N1(c2ncccc2F)C[C@H]([C@H](C1)CO)CN1CCN(CC1)C
• Canonical SMILES: OC[C@H]1CN(C[C@H]1CN1CCN(CC1)C)c1ncccc1F
• InChI: InChI=1S/C16H25FN4O/c1-19-5-7-20(8-6-19)9-13-10-21(11-14(13)12-22)16-15(17)3-2-4-18-16/h2-4,13-14,22H,5-12H2,1H3/t13-,14-/m1/s1
• InChIKey: ROWLLMVKDPXOIF-ZIAGYGMSSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.417401
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.3692317
• LogD (pH = 7.4): -0.6008261
• Log P: 0.5021422
• 摩尔折射率: 86.7805 cm^3
• 极化性: 32.711185 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: -0.52
• LOG S: 0.003
• 极化表面积: 42.84 Å^2
• 可自由旋转的化学键: 4