[(3R,4R)-1-(8-fluoroquinoline-2-carbonyl)-4-{[(2-methoxyethyl)(methyl)amino]methyl}pyrrolidin-3-yl]methanol

• ChemBase编号: 863762
• 分子式: C20H26FN3O3
• 平均质量: 375.4371432
• 单一同位素质量: 375.19581993
• SMILES: N1(C(=O)c2nc3c(F)cccc3cc2)C[C@H]([C@H](C1)CO)CN(CCOC)C
• Canonical SMILES: COCCN(C[C@@H]1CN(C[C@@H]1CO)C(=O)c1ccc2c(n1)c(F)ccc2)C
• InChI: InChI=1S/C20H26FN3O3/c1-23(8-9-27-2)10-15-11-24(12-16(15)13-25)20(26)18-7-6-14-4-3-5-17(21)19(14)22-18/h3-7,15-16,25H,8-13H2,1-2H3/t15-,16-/m1/s1
• InChIKey: RLCROZBPZLLRHR-HZPDHXFCSA-N

名称和登记号

名称

• IUPAC标准名: [(3R,4R)-1-(8-fluoroquinoline-2-carbonyl)-4-{[(2-methoxyethyl)(methyl)amino]methyl}pyrrolidin-3-yl]methanol
• IUPAC传统名: [(3R,4R)-1-(8-fluoroquinoline-2-carbonyl)-4-{[(2-methoxyethyl)(methyl)amino]methyl}pyrrolidin-3-yl]methanol
• 别名: ((3R*,4R*)-1-[(8-fluoroquinolin-2-yl)carbonyl]-4-{[(2-methoxyethyl)(methyl)amino]methyl}pyrrolidin-3-yl)methanol

理论计算性质

JChem

• 摩尔折射率: 101.6098 cm^3
• 极化性: 39.971497 Å^3
• 极化表面积: 65.9 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true
• Acid pKa: 15.417323
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.2035103
• LogD (pH = 7.4): -0.58198744
• Log P: 0.96471554

Provided by Chembridge

• 极化表面积: 65.9 Å^2
• 可自由旋转的化学键: 7
• 质子受体: 5
• 质子供体: 1
• Log P: -1.05
• LOG S: -2.35