(2S,4R)-N-ethyl-1-[(1-methyl-1H-imidazol-2-yl)methyl]-4-[2-(thiophen-2-yl)acetamido]pyrrolidine-2-carboxamide

• ChemBase编号: 542161
• 分子式: C18H25N5O2S
• 平均质量: 375.4884
• 单一同位素质量: 375.17289607
• SMILES: N1([C@H](C(=O)NCC)C[C@H](C1)NC(=O)Cc1sccc1)Cc1n(ccn1)C
• Canonical SMILES: CCNC(=O)[C@@H]1C[C@H](CN1Cc1nccn1C)NC(=O)Cc1cccs1
• InChI: InChI=1S/C18H25N5O2S/c1-3-19-18(25)15-9-13(21-17(24)10-14-5-4-8-26-14)11-23(15)12-16-20-6-7-22(16)2/h4-8,13,15H,3,9-12H2,1-2H3,(H,19,25)(H,21,24)/t13-,15+/m1/s1
• InChIKey: XLLSGWCEMSALEE-HIFRSBDPSA-N

名称和登记号

名称

• IUPAC标准名: (2S,4R)-N-ethyl-1-[(1-methyl-1H-imidazol-2-yl)methyl]-4-[2-(thiophen-2-yl)acetamido]pyrrolidine-2-carboxamide
• IUPAC传统名: (2S,4R)-N-ethyl-1-[(1-methylimidazol-2-yl)methyl]-4-[2-(thiophen-2-yl)acetamido]pyrrolidine-2-carboxamide
• 别名: (4R)-N-ethyl-1-[(1-methyl-1H-imidazol-2-yl)methyl]-4-[(2-thienylacetyl)amino]-L-prolinamide

理论计算性质

JChem

• Acid pKa: 14.933256
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.3337659
• LogD (pH = 7.4): 0.25332206
• Log P: 0.27378193
• 摩尔折射率: 100.6486 cm^3
• 极化性: 38.813904 Å^3
• 极化表面积: 79.26 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: -0.18
• LOG S: -3.09
• 极化表面积: 79.26 Å^2
• 可自由旋转的化学键: 7