(2S)-1-benzyl-2-{1H,4H,5H,6H,7H-imidazo[4,5-c]pyridine-5-carbonyl}pyrrolidine

• ChemBase编号: 463761
• 分子式: C18H22N4O
• 平均质量: 310.39348
• 单一同位素质量: 310.17936134
• SMILES: N1(C(=O)[C@H]2N(Cc3ccccc3)CCC2)Cc2c([nH]cn2)CC1
• Canonical SMILES: O=C([C@@H]1CCCN1Cc1ccccc1)N1CCc2c(C1)nc[nH]2
• InChI: InChI=1S/C18H22N4O/c23-18(22-10-8-15-16(12-22)20-13-19-15)17-7-4-9-21(17)11-14-5-2-1-3-6-14/h1-3,5-6,13,17H,4,7-12H2,(H,19,20)/t17-/m0/s1
• InChIKey: RFBNZFGIHGJDSI-KRWDZBQOSA-N

名称和登记号

名称

• IUPAC标准名: (2S)-1-benzyl-2-{1H,4H,5H,6H,7H-imidazo[4,5-c]pyridine-5-carbonyl}pyrrolidine
• IUPAC传统名: (2S)-1-benzyl-2-{1H,4H,6H,7H-imidazo[4,5-c]pyridine-5-carbonyl}pyrrolidine
• 别名: 5-(1-benzyl-L-prolyl)-4,5,6,7-tetrahydro-1H-imidazo[4,5-c]pyridine

理论计算性质

JChem

• Acid pKa: 12.4448395
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.7151499
• LogD (pH = 7.4): 0.3881872
• Log P: 1.0694523
• 摩尔折射率: 89.9299 cm^3
• 极化性: 34.58083 Å^3
• 极化表面积: 52.23 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: 3
• 质子供体: 1
• Log P: 0.93
• LOG S: -2.26
• 极化表面积: 52.23 Å^2
• 可自由旋转的化学键: 3