[(3R,4S)-1-{[4-(2-methylpropyl)phenyl]methyl}-4-(morpholin-4-ylmethyl)pyrrolidin-3-yl]methanol

• ChemBase编号: 640912
• 分子式: C21H34N2O2
• 平均质量: 346.50686
• 单一同位素质量: 346.26202834
• SMILES: N1(C[C@H]([C@H](C1)CO)CN1CCOCC1)Cc1ccc(CC(C)C)cc1
• Canonical SMILES: OC[C@H]1CN(C[C@H]1CN1CCOCC1)Cc1ccc(cc1)CC(C)C
• InChI: InChI=1S/C21H34N2O2/c1-17(2)11-18-3-5-19(6-4-18)12-23-14-20(21(15-23)16-24)13-22-7-9-25-10-8-22/h3-6,17,20-21,24H,7-16H2,1-2H3/t20-,21-/m1/s1
• InChIKey: JXYHESCAOAQWTD-NHCUHLMSSA-N

名称和登记号

名称

• IUPAC标准名: [(3R,4S)-1-{[4-(2-methylpropyl)phenyl]methyl}-4-(morpholin-4-ylmethyl)pyrrolidin-3-yl]methanol
• IUPAC传统名: [(3R,4S)-1-{[4-(2-methylpropyl)phenyl]methyl}-4-(morpholin-4-ylmethyl)pyrrolidin-3-yl]methanol
• 别名: [(3R*,4S*)-1-(4-isobutylbenzyl)-4-(morpholin-4-ylmethyl)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): -1.643213
• LogD (pH = 7.4): 0.32451198
• Log P: 2.4399657
• 摩尔折射率: 104.3378 cm^3
• 极化性: 40.791363 Å^3
• 极化表面积: 35.94 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.19
• LOG S: -2.59
• 极化表面积: 35.94 Å^2
• 可自由旋转的化学键: 7