[(3R,4S)-4-{[(2R,6S)-2,6-dimethylmorpholin-4-yl]methyl}-1-[(4-methoxy-2,5-dimethylphenyl)methyl]pyrrolidin-3-yl]methanol

• ChemBase编号: 671625
• 分子式: C22H36N2O3
• 平均质量: 376.53284
• 单一同位素质量: 376.27259302
• SMILES: N1(C[C@H]([C@H](C1)CO)CN1C[C@H](O[C@H](C1)C)C)Cc1cc(c(cc1C)OC)C
• Canonical SMILES: OC[C@H]1CN(C[C@H]1CN1C[C@H](C)O[C@@H](C1)C)Cc1cc(C)c(cc1C)OC
• InChI: InChI=1S/C22H36N2O3/c1-15-7-22(26-5)16(2)6-19(15)10-24-12-20(21(13-24)14-25)11-23-8-17(3)27-18(4)9-23/h6-7,17-18,20-21,25H,8-14H2,1-5H3/t17-,18+,20-,21-/m1/s1
• InChIKey: MIABFXOTBFAHSE-KOUHRCEDSA-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-methoxy-2,5-dimethylphenyl)methyl]pyrrolidin-3-yl]methanol
• IUPAC传统名: [(3R,4S)-4-{[(2R,6S)-2,6-dimethylmorpholin-4-yl]methyl}-1-[(4-methoxy-2,5-dimethylphenyl)methyl]pyrrolidin-3-yl]methanol
• 别名: [(3R*,4S*)-4-{[(2R*,6S*)-2,6-dimethylmorpholin-4-yl]methyl}-1-(4-methoxy-2,5-dimethylbenzyl)pyrrolidin-3-yl]methanol

理论计算性质

JChem

• Acid pKa: 15.41818
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.2039785
• LogD (pH = 7.4): 0.22557253
• Log P: 2.4527097
• 摩尔折射率: 110.9292 cm^3
• 极化性: 43.221348 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: 2.14
• LOG S: -2.76
• 极化表面积: 45.17 Å^2
• 可自由旋转的化学键: 6