[(3R,4R)-1-(5-chloro-3-fluoropyridin-2-yl)-4-[(4-ethylpiperazin-1-yl)methyl]pyrrolidin-3-yl]methanol

• ChemBase编号: 457911
• 分子式: C17H26ClFN4O
• 平均质量: 356.8659432
• 单一同位素质量: 356.17791737
• SMILES: N1(c2ncc(cc2F)Cl)C[C@H]([C@H](C1)CO)CN1CCN(CC1)CC
• Canonical SMILES: OC[C@H]1CN(C[C@H]1CN1CCN(CC1)CC)c1ncc(cc1F)Cl
• InChI: InChI=1S/C17H26ClFN4O/c1-2-21-3-5-22(6-4-21)9-13-10-23(11-14(13)12-24)17-16(19)7-15(18)8-20-17/h7-8,13-14,24H,2-6,9-12H2,1H3/t13-,14-/m1/s1
• InChIKey: TXSUEBKPZAQVQZ-ZIAGYGMSSA-N

名称和登记号

名称

• IUPAC标准名: [(3R,4R)-1-(5-chloro-3-fluoropyridin-2-yl)-4-[(4-ethylpiperazin-1-yl)methyl]pyrrolidin-3-yl]methanol
• IUPAC传统名: [(3R,4R)-1-(5-chloro-3-fluoropyridin-2-yl)-4-[(4-ethylpiperazin-1-yl)methyl]pyrrolidin-3-yl]methanol
• 别名: {(3R*,4R*)-1-(5-chloro-3-fluoropyridin-2-yl)-4-[(4-ethylpiperazin-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): -1.5016537
• LogD (pH = 7.4): 0.22859931
• Log P: 1.4629948
• 摩尔折射率: 96.3339 cm^3
• 极化性: 36.458614 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: 0.55
• LOG S: -1.26
• 极化表面积: 42.84 Å^2
• 可自由旋转的化学键: 5