(2S,4S)-N-ethyl-1-[(4-methyl-1H-imidazol-2-yl)methyl]-4-[3-(methylsulfanyl)propanamido]pyrrolidine-2-carboxamide

• ChemBase编号: 400406
• 分子式: C16H27N5O2S
• 平均质量: 353.48288
• 单一同位素质量: 353.18854613
• SMILES: N1([C@H](C(=O)NCC)C[C@@H](C1)NC(=O)CCSC)Cc1nc(c[nH]1)C
• Canonical SMILES: CSCCC(=O)N[C@H]1C[C@H](N(C1)Cc1[nH]cc(n1)C)C(=O)NCC
• InChI: InChI=1S/C16H27N5O2S/c1-4-17-16(23)13-7-12(20-15(22)5-6-24-3)9-21(13)10-14-18-8-11(2)19-14/h8,12-13H,4-7,9-10H2,1-3H3,(H,17,23)(H,18,19)(H,20,22)/t12-,13-/m0/s1
• InChIKey: QLHKZXYQSLZGON-STQMWFEESA-N

名称和登记号

名称

• IUPAC标准名: (2S,4S)-N-ethyl-1-[(4-methyl-1H-imidazol-2-yl)methyl]-4-[3-(methylsulfanyl)propanamido]pyrrolidine-2-carboxamide
• IUPAC传统名: (2S,4S)-N-ethyl-1-[(4-methyl-1H-imidazol-2-yl)methyl]-4-[3-(methylsulfanyl)propanamido]pyrrolidine-2-carboxamide
• 别名: (4S)-N-ethyl-1-[(4-methyl-1H-imidazol-2-yl)methyl]-4-{[3-(methylthio)propanoyl]amino}-L-prolinamide

理论计算性质

JChem

• Acid pKa: 13.9794035
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): -1.1910274
• LogD (pH = 7.4): -0.5294115
• Log P: -0.50760186
• 摩尔折射率: 95.8128 cm^3
• 极化性: 37.304546 Å^3
• 极化表面积: 90.12 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 3
• Log P: -0.37
• LOG S: -2.77
• 极化表面积: 90.12 Å^2
• 可自由旋转的化学键: 8