(2S)-N-[4-(2-methyl-1H-imidazol-1-yl)phenyl]-1-[2-(thiophen-3-yl)acetyl]pyrrolidine-2-carboxamide

• ChemBase编号: 524380
• 分子式: C21H22N4O2S
• 平均质量: 394.48998
• 单一同位素质量: 394.14634696
• SMILES: N1(C(=O)Cc2cscc2)[C@H](C(=O)Nc2ccc(n3c(ncc3)C)cc2)CCC1
• Canonical SMILES: O=C([C@@H]1CCCN1C(=O)Cc1cscc1)Nc1ccc(cc1)n1ccnc1C
• InChI: InChI=1S/C21H22N4O2S/c1-15-22-9-11-24(15)18-6-4-17(5-7-18)23-21(27)19-3-2-10-25(19)20(26)13-16-8-12-28-14-16/h4-9,11-12,14,19H,2-3,10,13H2,1H3,(H,23,27)/t19-/m0/s1
• InChIKey: XSOLIRNOPYAMCJ-IBGZPJMESA-N

名称和登记号

名称

• IUPAC标准名: (2S)-N-[4-(2-methyl-1H-imidazol-1-yl)phenyl]-1-[2-(thiophen-3-yl)acetyl]pyrrolidine-2-carboxamide
• IUPAC传统名: (2S)-N-[4-(2-methylimidazol-1-yl)phenyl]-1-[2-(thiophen-3-yl)acetyl]pyrrolidine-2-carboxamide
• 别名: N-[4-(2-methyl-1H-imidazol-1-yl)phenyl]-1-(3-thienylacetyl)-L-prolinamide

理论计算性质

JChem

• Acid pKa: 14.513756
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.4959291
• LogD (pH = 7.4): 2.3138986
• Log P: 2.4481137
• 摩尔折射率: 120.1243 cm^3
• 极化性: 41.988926 Å^3
• 极化表面积: 67.23 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: 2.06
• LOG S: -3.83
• 极化表面积: 67.23 Å^2
• 可自由旋转的化学键: 5