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

• ChemBase编号: 621687
• 分子式: C19H21N5O2
• 平均质量: 351.40234
• 单一同位素质量: 351.16952494
• SMILES: c1(n(cnc1c1ccccc1)[C@H]1C[C@H](N(C1)C)C(=O)O)c1n(ccn1)C
• Canonical SMILES: CN1C[C@H](C[C@H]1C(=O)O)n1cnc(c1c1nccn1C)c1ccccc1
• InChI: InChI=1S/C19H21N5O2/c1-22-9-8-20-18(22)17-16(13-6-4-3-5-7-13)21-12-24(17)14-10-15(19(25)26)23(2)11-14/h3-9,12,14-15H,10-11H2,1-2H3,(H,25,26)/t14-,15-/m0/s1
• InChIKey: CNRMUSWFMVVEAT-GJZGRUSLSA-N

名称和登记号

名称

• IUPAC标准名: (2S,4S)-1-methyl-4-[5-(1-methyl-1H-imidazol-2-yl)-4-phenyl-1H-imidazol-1-yl]pyrrolidine-2-carboxylic acid
• IUPAC传统名: (2S,4S)-1-methyl-4-[5-(1-methylimidazol-2-yl)-4-phenylimidazol-1-yl]pyrrolidine-2-carboxylic acid
• 别名: (4S)-1-methyl-4-(1-methyl-5'-phenyl-1H,3'H-2,4'-biimidazol-3'-yl)-L-proline

理论计算性质

JChem

• Acid pKa: 1.5890645
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.2057898
• LogD (pH = 7.4): -0.9183974
• Log P: -0.9198192
• 摩尔折射率: 107.9199 cm^3
• 极化性: 39.293617 Å^3
• 极化表面积: 76.18 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.98
• LOG S: -5.52
• 极化表面积: 76.18 Å^2
• 可自由旋转的化学键: 4