2-(4-fluorophenyl)-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]acetamide

• ChemBase编号: 218979
• 分子式: C23H30FN5O2S
• 平均质量: 459.5800032
• 单一同位素质量: 459.21042445
• SMILES: c12C3(NCCc2[nH]cn1)CCN(C(=O)[C@@H](NC(=O)Cc1ccc(F)cc1)CCSC)CC3
• Canonical SMILES: CSCC[C@@H](C(=O)N1CCC2(CC1)NCCc1c2nc[nH]1)NC(=O)Cc1ccc(cc1)F
• InChI: InChI=1S/C23H30FN5O2S/c1-32-13-7-19(28-20(30)14-16-2-4-17(24)5-3-16)22(31)29-11-8-23(9-12-29)21-18(6-10-27-23)25-15-26-21/h2-5,15,19,27H,6-14H2,1H3,(H,25,26)(H,28,30)/t19-/m0/s1
• InChIKey: KQOFFOBKIXVTCK-IBGZPJMESA-N

名称和登记号

名称

• IUPAC标准名: 2-(4-fluorophenyl)-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]acetamide
• IUPAC传统名: 2-(4-fluorophenyl)-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]acetamide

登记号

• PubChem SID: 164274889
• PubChem CID: 16408912

理论计算性质

• Acid pKa: 12.0219965
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): -1.6181656
• LogD (pH = 7.4): -0.060456615
• Log P: 0.79958344
• 摩尔折射率: 124.1226 cm^3
• 极化性: 47.6694 Å^3
• 极化表面积: 90.12 Å^2
• 可自由旋转的化学键: 7
• 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