(2S)-N-[4-(3-fluorophenyl)phenyl]-1-(1,3-thiazol-5-ylmethyl)pyrrolidine-2-carboxamide

• ChemBase编号: 433202
• 分子式: C21H20FN3OS
• 平均质量: 381.4664032
• 单一同位素质量: 381.1311115
• SMILES: N1([C@H](C(=O)Nc2ccc(c3cc(F)ccc3)cc2)CCC1)Cc1scnc1
• Canonical SMILES: O=C([C@@H]1CCCN1Cc1cncs1)Nc1ccc(cc1)c1cccc(c1)F
• InChI: InChI=1S/C21H20FN3OS/c22-17-4-1-3-16(11-17)15-6-8-18(9-7-15)24-21(26)20-5-2-10-25(20)13-19-12-23-14-27-19/h1,3-4,6-9,11-12,14,20H,2,5,10,13H2,(H,24,26)/t20-/m0/s1
• InChIKey: IXSMNYLIGRAQNZ-FQEVSTJZSA-N

名称和登记号

名称

• IUPAC标准名: (2S)-N-[4-(3-fluorophenyl)phenyl]-1-(1,3-thiazol-5-ylmethyl)pyrrolidine-2-carboxamide
• IUPAC传统名: (2S)-N-[4-(3-fluorophenyl)phenyl]-1-(1,3-thiazol-5-ylmethyl)pyrrolidine-2-carboxamide
• 别名: N-(3'-fluorobiphenyl-4-yl)-1-(1,3-thiazol-5-ylmethyl)-L-prolinamide

理论计算性质

JChem

• Acid pKa: 13.306185
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.783635
• LogD (pH = 7.4): 3.9435744
• Log P: 4.025841
• 摩尔折射率: 106.594 cm^3
• 极化性: 41.328842 Å^3
• 极化表面积: 45.23 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: 3
• 质子供体: 1
• Log P: 2.39
• LOG S: -4.02
• 极化表面积: 45.23 Å^2
• 可自由旋转的化学键: 5