[(3R,4S)-1-[(4-chloro-3-fluorophenyl)methyl]-4-{[(2R,6S)-2,6-dimethylmorpholin-4-yl]methyl}pyrrolidin-3-yl]methanol

• ChemBase编号: 630444
• 分子式: C19H28ClFN2O2
• 平均质量: 370.8892232
• 单一同位素质量: 370.18233405
• SMILES: N1(C[C@H]([C@H](C1)CO)CN1C[C@@H](O[C@@H](C1)C)C)Cc1cc(c(cc1)Cl)F
• Canonical SMILES: OC[C@H]1CN(C[C@H]1CN1C[C@H](C)O[C@@H](C1)C)Cc1ccc(c(c1)F)Cl
• InChI: InChI=1S/C19H28ClFN2O2/c1-13-6-22(7-14(2)25-13)9-16-10-23(11-17(16)12-24)8-15-3-4-18(20)19(21)5-15/h3-5,13-14,16-17,24H,6-12H2,1-2H3/t13-,14+,16-,17-/m1/s1
• InChIKey: MJQPFEDERXXYLM-YALNPMBYSA-N

名称和登记号

名称

• IUPAC标准名: [(3R,4S)-1-[(4-chloro-3-fluorophenyl)methyl]-4-{[(2R,6S)-2,6-dimethylmorpholin-4-yl]methyl}pyrrolidin-3-yl]methanol
• IUPAC传统名: [(3R,4S)-1-[(4-chloro-3-fluorophenyl)methyl]-4-{[(2R,6S)-2,6-dimethylmorpholin-4-yl]methyl}pyrrolidin-3-yl]methanol
• 别名: ((3R*,4S*)-1-(4-chloro-3-fluorobenzyl)-4-{[(2R*,6S*)-2,6-dimethylmorpholin-4-yl]methyl}pyrrolidin-3-yl)methanol

理论计算性质

JChem

• Acid pKa: 15.4181795
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.3508544
• LogD (pH = 7.4): 1.1326712
• Log P: 2.3302846
• 摩尔折射率: 99.4048 cm^3
• 极化性: 38.74046 Å^3
• 极化表面积: 35.94 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: 2.06
• LOG S: -2.66
• 极化表面积: 35.94 Å^2
• 可自由旋转的化学键: 5