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

• ChemBase编号: 706995
• 分子式: C20H31FN2O3
• 平均质量: 366.4701432
• 单一同位素质量: 366.23187108
• SMILES: N1(C[C@H]([C@H](C1)CO)CN1C[C@@H](O[C@@H](C1)C)C)Cc1cc(c(cc1)OC)F
• Canonical SMILES: OC[C@H]1CN(C[C@H]1CN1C[C@H](C)O[C@@H](C1)C)Cc1ccc(c(c1)F)OC
• InChI: InChI=1S/C20H31FN2O3/c1-14-7-22(8-15(2)26-14)10-17-11-23(12-18(17)13-24)9-16-4-5-20(25-3)19(21)6-16/h4-6,14-15,17-18,24H,7-13H2,1-3H3/t14-,15+,17-,18-/m1/s1
• InChIKey: SVXNMCZOQOPPFB-CYGHRXIMSA-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-[(3-fluoro-4-methoxyphenyl)methyl]pyrrolidin-3-yl]methanol
• IUPAC传统名: [(3R,4S)-4-{[(2R,6S)-2,6-dimethylmorpholin-4-yl]methyl}-1-[(3-fluoro-4-methoxyphenyl)methyl]pyrrolidin-3-yl]methanol
• 别名: [(3R*,4S*)-4-{[(2R*,6S*)-2,6-dimethylmorpholin-4-yl]methyl}-1-(3-fluoro-4-methoxybenzyl)pyrrolidin-3-yl]methanol

理论计算性质

JChem

• Acid pKa: 15.4181795
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.483247
• LogD (pH = 7.4): 0.1481026
• Log P: 1.5685687
• 摩尔折射率: 101.0632 cm^3
• 极化性: 39.353943 Å^3
• 极化表面积: 45.17 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.22
• LOG S: -1.91
• 极化表面积: 45.17 Å^2
• 可自由旋转的化学键: 6