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

• ChemBase编号: 218131
• 分子式: C21H26ClN5O2
• 平均质量: 415.91644
• 单一同位素质量: 415.17750278
• SMILES: c12C3(NCCc2[nH]cn1)CCN(C(=O)[C@@H](NC(=O)Cc1ccc(Cl)cc1)C)CC3
• Canonical SMILES: O=C(N[C@H](C(=O)N1CCC2(CC1)NCCc1c2nc[nH]1)C)Cc1ccc(cc1)Cl
• InChI: InChI=1S/C21H26ClN5O2/c1-14(26-18(28)12-15-2-4-16(22)5-3-15)20(29)27-10-7-21(8-11-27)19-17(6-9-25-21)23-13-24-19/h2-5,13-14,25H,6-12H2,1H3,(H,23,24)(H,26,28)/t14-/m0/s1
• InChIKey: JEZQKGIJXMVCTQ-AWEZNQCLSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164274041
• PubChem CID: 16408109

理论计算性质

• Acid pKa: 12.004258
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): -1.8082509
• LogD (pH = 7.4): -0.25054276
• Log P: 0.6094978
• 摩尔折射率: 111.6223 cm^3
• 极化性: 43.129 Å^3
• 极化表面积: 90.12 Å^2
• 可自由旋转的化学键: 4
• 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