4-methyl-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: 217736
• 分子式: C23H31N5O2S
• 平均质量: 441.58954
• 单一同位素质量: 441.21984626
• SMILES: c12C3(NCCc2[nH]cn1)CCN(C(=O)[C@@H](NC(=O)c1ccc(cc1)C)CCSC)CC3
• Canonical SMILES: CSCC[C@@H](C(=O)N1CCC2(CC1)NCCc1c2nc[nH]1)NC(=O)c1ccc(cc1)C
• InChI: InChI=1S/C23H31N5O2S/c1-16-3-5-17(6-4-16)21(29)27-19(8-14-31-2)22(30)28-12-9-23(10-13-28)20-18(7-11-26-23)24-15-25-20/h3-6,15,19,26H,7-14H2,1-2H3,(H,24,25)(H,27,29)/t19-/m0/s1
• InChIKey: GZYJGTSKUHDDQG-IBGZPJMESA-N

名称和登记号

名称

• IUPAC标准名: 4-methyl-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-methyl-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: 164273646
• PubChem CID: 16407732

理论计算性质

• Acid pKa: 12.958104
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): -1.227615
• LogD (pH = 7.4): 0.33010295
• Log P: 1.1901375
• 摩尔折射率: 124.896 cm^3
• 极化性: 47.693733 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: true

分子性质

产品相关信息

• 分类: Derivatives & analogs of Natural Compounds