(2S,4S)-1-methyl-4-{5-[2-(methylsulfanyl)ethyl]-4-phenyl-1H-imidazol-1-yl}pyrrolidine-2-carboxylic acid

• ChemBase编号: 470106
• 分子式: C18H23N3O2S
• 平均质量: 345.45912
• 单一同位素质量: 345.15109799
• SMILES: n1(c(c(nc1)c1ccccc1)CCSC)[C@H]1C[C@H](N(C1)C)C(=O)O
• Canonical SMILES: CSCCc1c(ncn1[C@@H]1CN([C@@H](C1)C(=O)O)C)c1ccccc1
• InChI: InChI=1S/C18H23N3O2S/c1-20-11-14(10-16(20)18(22)23)21-12-19-17(15(21)8-9-24-2)13-6-4-3-5-7-13/h3-7,12,14,16H,8-11H2,1-2H3,(H,22,23)/t14-,16-/m0/s1
• InChIKey: PRUWUZPQMQLWIV-HOCLYGCPSA-N

名称和登记号

名称

• IUPAC标准名: (2S,4S)-1-methyl-4-{5-[2-(methylsulfanyl)ethyl]-4-phenyl-1H-imidazol-1-yl}pyrrolidine-2-carboxylic acid
• IUPAC传统名: (2S,4S)-1-methyl-4-{5-[2-(methylsulfanyl)ethyl]-4-phenylimidazol-1-yl}pyrrolidine-2-carboxylic acid
• 别名: (4S)-1-methyl-4-{5-[2-(methylthio)ethyl]-4-phenyl-1H-imidazol-1-yl}-L-proline

理论计算性质

JChem

• Acid pKa: 1.5336562
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.6535889
• LogD (pH = 7.4): -0.12724356
• Log P: -0.11987804
• 摩尔折射率: 97.3277 cm^3
• 极化性: 38.956768 Å^3
• 极化表面积: 58.36 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.88
• LOG S: -6.25
• 极化表面积: 58.36 Å^2
• 可自由旋转的化学键: 6