(2S)-N-[4-(3-fluorophenyl)phenyl]-1-[2-(morpholin-4-yl)ethyl]pyrrolidine-2-carboxamide

• ChemBase编号: 489466
• 分子式: C23H28FN3O2
• 平均质量: 397.4857232
• 单一同位素质量: 397.21655537
• SMILES: C(=O)([C@H]1N(CCN2CCOCC2)CCC1)Nc1ccc(c2cc(F)ccc2)cc1
• Canonical SMILES: O=C([C@@H]1CCCN1CCN1CCOCC1)Nc1ccc(cc1)c1cccc(c1)F
• InChI: InChI=1S/C23H28FN3O2/c24-20-4-1-3-19(17-20)18-6-8-21(9-7-18)25-23(28)22-5-2-10-27(22)12-11-26-13-15-29-16-14-26/h1,3-4,6-9,17,22H,2,5,10-16H2,(H,25,28)/t22-/m0/s1
• InChIKey: JRHJHYWSLGWYTE-QFIPXVFZSA-N

名称和登记号

名称

• IUPAC标准名: (2S)-N-[4-(3-fluorophenyl)phenyl]-1-[2-(morpholin-4-yl)ethyl]pyrrolidine-2-carboxamide
• IUPAC传统名: (2S)-N-[4-(3-fluorophenyl)phenyl]-1-[2-(morpholin-4-yl)ethyl]pyrrolidine-2-carboxamide
• 别名: N-(3'-fluorobiphenyl-4-yl)-1-(2-morpholin-4-ylethyl)-L-prolinamide

理论计算性质

JChem

• 可自由旋转的化学键: 6
• 里宾斯基五规则: true
• Acid pKa: 13.306589
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.1477501
• LogD (pH = 7.4): 2.8497732
• Log P: 3.3102798
• 摩尔折射率: 114.0825 cm^3
• 极化性: 44.664505 Å^3
• 极化表面积: 44.81 Å^2

Provided by Chembridge

• 可自由旋转的化学键: 6
• 质子受体: 4
• 质子供体: 1
• Log P: 2.57
• LOG S: -4.29
• 极化表面积: 44.81 Å^2