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

• ChemBase编号: 857953
• 分子式: C18H19N5O2
• 平均质量: 337.37576
• 单一同位素质量: 337.15387487
• SMILES: c1(n(cnc1c1ccccc1)[C@H]1C[C@H](N(C1)C)C(=O)O)c1ncc[nH]1
• Canonical SMILES: CN1C[C@H](C[C@H]1C(=O)O)n1cnc(c1c1ncc[nH]1)c1ccccc1
• InChI: InChI=1S/C18H19N5O2/c1-22-10-13(9-14(22)18(24)25)23-11-21-15(12-5-3-2-4-6-12)16(23)17-19-7-8-20-17/h2-8,11,13-14H,9-10H2,1H3,(H,19,20)(H,24,25)/t13-,14-/m0/s1
• InChIKey: XXAXKVSVTMRGSL-KBPBESRZSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 1.5477461
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.4867444
• LogD (pH = 7.4): -1.1436534
• Log P: -1.1437691
• 摩尔折射率: 103.0232 cm^3
• 极化性: 37.53165 Å^3
• 极化表面积: 87.04 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 2.36
• LOG S: -5.75
• 极化表面积: 87.04 Å^2
• 可自由旋转的化学键: 4