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

• ChemBase编号: 608334
• 分子式: C20H31FN2O2
• 平均质量: 350.4707432
• 单一同位素质量: 350.23695646
• SMILES: N1(C[C@H]([C@H](C1)CO)CN1C[C@@H](O[C@@H](C1)C)C)Cc1cc(c(cc1)F)C
• Canonical SMILES: OC[C@H]1CN(C[C@H]1CN1C[C@H](C)O[C@@H](C1)C)Cc1ccc(c(c1)C)F
• InChI: InChI=1S/C20H31FN2O2/c1-14-6-17(4-5-20(14)21)9-23-11-18(19(12-23)13-24)10-22-7-15(2)25-16(3)8-22/h4-6,15-16,18-19,24H,7-13H2,1-3H3/t15-,16+,18-,19-/m1/s1
• InChIKey: OSMDTMABWOGQNK-UKBAYJJMSA-N

名称和登记号

名称

• IUPAC标准名: [(3R,4S)-4-{[(2R,6S)-2,6-dimethylmorpholin-4-yl]methyl}-1-[(4-fluoro-3-methylphenyl)methyl]pyrrolidin-3-yl]methanol
• IUPAC传统名: [(3R,4S)-4-{[(2R,6S)-2,6-dimethylmorpholin-4-yl]methyl}-1-[(4-fluoro-3-methylphenyl)methyl]pyrrolidin-3-yl]methanol
• 别名: [(3R*,4S*)-4-{[(2R*,6S*)-2,6-dimethylmorpholin-4-yl]methyl}-1-(4-fluoro-3-methylbenzyl)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): -2.184728
• LogD (pH = 7.4): 0.49243993
• Log P: 2.2396615
• 摩尔折射率: 99.6412 cm^3
• 极化性: 38.59004 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: 1.81
• LOG S: -2.29
• 极化表面积: 35.94 Å^2
• 可自由旋转的化学键: 5