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

• ChemBase编号: 218276
• 分子式: C22H28BrN5O2S
• 平均质量: 506.45902
• 单一同位素质量: 505.11470816
• SMILES: c12C3(NCCc2[nH]cn1)CCN(C(=O)[C@@H](NC(=O)c1ccc(cc1)Br)CCSC)CC3
• Canonical SMILES: CSCC[C@@H](C(=O)N1CCC2(CC1)NCCc1c2nc[nH]1)NC(=O)c1ccc(cc1)Br
• InChI: InChI=1S/C22H28BrN5O2S/c1-31-13-7-18(27-20(29)15-2-4-16(23)5-3-15)21(30)28-11-8-22(9-12-28)19-17(6-10-26-22)24-14-25-19/h2-5,14,18,26H,6-13H2,1H3,(H,24,25)(H,27,29)/t18-/m0/s1
• InChIKey: MULNGVGDXOWVCA-SFHVURJKSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164274186
• PubChem CID: 16408249

理论计算性质

• Acid pKa: 12.954359
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): -0.9722838
• LogD (pH = 7.4): 0.5854342
• Log P: 1.4454688
• 摩尔折射率: 127.4776 cm^3
• 极化性: 48.71206 Å^3
• 极化表面积: 90.12 Å^2
• 可自由旋转的化学键: 6
• 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