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

• ChemBase编号: 325357
• 分子式: C23H38N2O2
• 平均质量: 374.56002
• 单一同位素质量: 374.29332847
• SMILES: N1(C[C@H]([C@H](C1)CO)CN1C[C@@H](O[C@@H](C1)C)C)Cc1ccc(C(C)(C)C)cc1
• Canonical SMILES: OC[C@H]1CN(C[C@H]1CN1C[C@H](C)O[C@@H](C1)C)Cc1ccc(cc1)C(C)(C)C
• InChI: InChI=1S/C23H38N2O2/c1-17-10-24(11-18(2)27-17)13-20-14-25(15-21(20)16-26)12-19-6-8-22(9-7-19)23(3,4)5/h6-9,17-18,20-21,26H,10-16H2,1-5H3/t17-,18+,20-,21-/m1/s1
• InChIKey: ALEAINVOVLQSIX-KOUHRCEDSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.41818
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.4797184
• LogD (pH = 7.4): 0.94914156
• Log P: 3.1285944
• 摩尔折射率: 113.0495 cm^3
• 极化性: 44.479748 Å^3
• 极化表面积: 35.94 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: 4
• 质子供体: 1
• Log P: 2.99
• LOG S: -3.48
• 极化表面积: 35.94 Å^2
• 可自由旋转的化学键: 6