(2S)-1-[(4-methyl-1,3-thiazol-5-yl)methyl]-N-[3-(3-methylphenyl)phenyl]pyrrolidine-2-carboxamide

• ChemBase编号: 686672
• 分子式: C23H25N3OS
• 平均质量: 391.5291
• 单一同位素质量: 391.17183344
• SMILES: N1(Cc2c(ncs2)C)[C@H](C(=O)Nc2cc(c3cc(ccc3)C)ccc2)CCC1
• Canonical SMILES: Cc1cccc(c1)c1cccc(c1)NC(=O)[C@@H]1CCCN1Cc1scnc1C
• InChI: InChI=1S/C23H25N3OS/c1-16-6-3-7-18(12-16)19-8-4-9-20(13-19)25-23(27)21-10-5-11-26(21)14-22-17(2)24-15-28-22/h3-4,6-9,12-13,15,21H,5,10-11,14H2,1-2H3,(H,25,27)/t21-/m0/s1
• InChIKey: LIMWSMMMIZILRC-NRFANRHFSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.234157
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.7416463
• LogD (pH = 7.4): 4.279549
• Log P: 4.5279307
• 摩尔折射率: 116.0103 cm^3
• 极化性: 45.228786 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: 2.98
• LOG S: -4.6
• 极化表面积: 45.23 Å^2
• 可自由旋转的化学键: 5