[(3R,4R)-1-[4-(4-fluorophenyl)benzoyl]-4-(morpholin-4-ylmethyl)pyrrolidin-3-yl]methanol

• ChemBase编号: 594336
• 分子式: C23H27FN2O3
• 平均质量: 398.4704832
• 单一同位素质量: 398.20057095
• SMILES: N1(C(=O)c2ccc(c3ccc(cc3)F)cc2)C[C@H]([C@H](C1)CO)CN1CCOCC1
• Canonical SMILES: OC[C@H]1CN(C[C@H]1CN1CCOCC1)C(=O)c1ccc(cc1)c1ccc(cc1)F
• InChI: InChI=1S/C23H27FN2O3/c24-22-7-5-18(6-8-22)17-1-3-19(4-2-17)23(28)26-14-20(21(15-26)16-27)13-25-9-11-29-12-10-25/h1-8,20-21,27H,9-16H2/t20-,21-/m1/s1
• InChIKey: PFSANKXAQHJDAM-NHCUHLMSSA-N

名称和登记号

名称

• IUPAC标准名: [(3R,4R)-1-[4-(4-fluorophenyl)benzoyl]-4-(morpholin-4-ylmethyl)pyrrolidin-3-yl]methanol
• IUPAC传统名: [(3R,4R)-1-[4-(4-fluorophenyl)benzoyl]-4-(morpholin-4-ylmethyl)pyrrolidin-3-yl]methanol
• 别名: [(3R*,4R*)-1-[(4'-fluorobiphenyl-4-yl)carbonyl]-4-(morpholin-4-ylmethyl)pyrrolidin-3-yl]methanol

理论计算性质

JChem

• Acid pKa: 15.417323
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.26202035
• LogD (pH = 7.4): 1.710074
• Log P: 1.8969109
• 摩尔折射率: 111.2277 cm^3
• 极化性: 43.54624 Å^3
• 极化表面积: 53.01 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: 0.58
• LOG S: -2.6
• 极化表面积: 53.01 Å^2
• 可自由旋转的化学键: 5