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

• ChemBase编号: 218642
• 分子式: C21H27N5O3
• 平均质量: 397.47078
• 单一同位素质量: 397.21138975
• SMILES: c12C3(NCCc2[nH]cn1)CCN(C(=O)[C@@H](NC(=O)COc1ccccc1)C)CC3
• Canonical SMILES: O=C(N[C@H](C(=O)N1CCC2(CC1)NCCc1c2nc[nH]1)C)COc1ccccc1
• InChI: InChI=1S/C21H27N5O3/c1-15(25-18(27)13-29-16-5-3-2-4-6-16)20(28)26-11-8-21(9-12-26)19-17(7-10-24-21)22-14-23-19/h2-6,14-15,24H,7-13H2,1H3,(H,22,23)(H,25,27)/t15-/m0/s1
• InChIKey: WFEIXVGQSZGHJB-HNNXBMFYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164274552
• PubChem CID: 16408595

理论计算性质

• Acid pKa: 12.186959
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -2.7297332
• LogD (pH = 7.4): -1.1720215
• Log P: -0.31198314
• 摩尔折射率: 108.0577 cm^3
• 极化性: 41.937035 Å^3
• 极化表面积: 99.35 Å^2
• 可自由旋转的化学键: 5
• 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