methyl (2S,3R)-2-{[4-(2H-1,3-benzodioxol-5-yl)-3H,4H,5H,6H,7H-imidazo[4,5-c]pyridine-5-carbonyl]amino}-3-methylpentanoate

• ChemBase编号: 221892
• 分子式: C21H26N4O5
• 平均质量: 414.45494
• 单一同位素质量: 414.19031995
• SMILES: N1(C(=O)N[C@H](C(=O)OC)[C@@H](CC)C)C(c2c(nc[nH]2)CC1)c1cc2c(OCO2)cc1
• Canonical SMILES: CC[C@H]([C@@H](C(=O)OC)NC(=O)N1CCc2c(C1c1ccc3c(c1)OCO3)[nH]cn2)C
• InChI: InChI=1S/C21H26N4O5/c1-4-12(2)17(20(26)28-3)24-21(27)25-8-7-14-18(23-10-22-14)19(25)13-5-6-15-16(9-13)30-11-29-15/h5-6,9-10,12,17,19H,4,7-8,11H2,1-3H3,(H,22,23)(H,24,27)/t12-,17+,19?/m1/s1
• InChIKey: OILDWJOAASVCNK-UIOJKSJQSA-N

名称和登记号

名称

• IUPAC标准名: methyl (2S,3R)-2-{[4-(2H-1,3-benzodioxol-5-yl)-3H,4H,5H,6H,7H-imidazo[4,5-c]pyridine-5-carbonyl]amino}-3-methylpentanoate
• IUPAC传统名: methyl (2S,3R)-2-[4-(2H-1,3-benzodioxol-5-yl)-3H,4H,6H,7H-imidazo[4,5-c]pyridine-5-carbonylamino]-3-methylpentanoate

登记号

• PubChem SID: 164277802
• PubChem CID: 42648919

理论计算性质

• Acid pKa: 12.108154
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.2595223
• LogD (pH = 7.4): 1.8150548
• Log P: 1.8350897
• 摩尔折射率: 107.0033 cm^3
• 极化性: 41.89983 Å^3
• 极化表面积: 105.78 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

分子性质

产品相关信息

• 分类: Derivatives & analogs of Natural Compounds