4-bromo-N-[(2S)-1-oxo-3-phenyl-1-{1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]-1'-yl}propan-2-yl]benzamide

• ChemBase编号: 218109
• 分子式: C26H28BrN5O2
• 平均质量: 522.43682
• 单一同位素质量: 521.14263716
• SMILES: c12C3(NCCc2[nH]cn1)CCN(C(=O)[C@@H](NC(=O)c1ccc(cc1)Br)Cc1ccccc1)CC3
• Canonical SMILES: Brc1ccc(cc1)C(=O)N[C@H](C(=O)N1CCC2(CC1)NCCc1c2nc[nH]1)Cc1ccccc1
• InChI: InChI=1S/C26H28BrN5O2/c27-20-8-6-19(7-9-20)24(33)31-22(16-18-4-2-1-3-5-18)25(34)32-14-11-26(12-15-32)23-21(10-13-30-26)28-17-29-23/h1-9,17,22,30H,10-16H2,(H,28,29)(H,31,33)/t22-/m0/s1
• InChIKey: UNOOOKSQFZFKDO-QFIPXVFZSA-N

名称和登记号

名称

• IUPAC标准名: 4-bromo-N-[(2S)-1-oxo-3-phenyl-1-{1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]-1'-yl}propan-2-yl]benzamide
• IUPAC传统名: 4-bromo-N-[(2S)-1-oxo-3-phenyl-1-{1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]-1'-yl}propan-2-yl]benzamide

登记号

• PubChem SID: 164274019
• PubChem CID: 16408087

理论计算性质

• Acid pKa: 12.954299
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 0.032614272
• LogD (pH = 7.4): 1.5903322
• Log P: 2.4503667
• 摩尔折射率: 135.0079 cm^3
• 极化性: 51.504932 Å^3
• 极化表面积: 90.12 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: false

分子性质

产品相关信息

• 分类: Derivatives & analogs of Natural Compounds