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

• ChemBase编号: 650429
• 分子式: C19H29ClN2O2
• 平均质量: 352.89876
• 单一同位素质量: 352.19175586
• SMILES: N1(C[C@H]([C@H](C1)CO)CN1C[C@@H](O[C@@H](C1)C)C)Cc1ccc(Cl)cc1
• Canonical SMILES: OC[C@H]1CN(C[C@H]1CN1C[C@H](C)O[C@@H](C1)C)Cc1ccc(cc1)Cl
• InChI: InChI=1S/C19H29ClN2O2/c1-14-7-21(8-15(2)24-14)10-17-11-22(12-18(17)13-23)9-16-3-5-19(20)6-4-16/h3-6,14-15,17-18,23H,7-13H2,1-2H3/t14-,15+,17-,18-/m1/s1
• InChIKey: CAKUPQNRWYAIRK-CYGHRXIMSA-N

名称和登记号

名称

• IUPAC标准名: [(3R,4S)-1-[(4-chlorophenyl)methyl]-4-{[(2R,6S)-2,6-dimethylmorpholin-4-yl]methyl}pyrrolidin-3-yl]methanol
• IUPAC传统名: [(3R,4S)-1-[(4-chlorophenyl)methyl]-4-{[(2R,6S)-2,6-dimethylmorpholin-4-yl]methyl}pyrrolidin-3-yl]methanol
• 别名: ((3R*,4S*)-1-(4-chlorobenzyl)-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): -1.9532546
• LogD (pH = 7.4): 0.6895032
• Log P: 2.1875827
• 摩尔折射率: 99.1884 cm^3
• 极化性: 39.03291 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: 1.9
• LOG S: -2.39
• 极化表面积: 35.94 Å^2
• 可自由旋转的化学键: 5