3-methoxy-N-[(2S)-1-oxo-3-phenyl-1-{1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]-1'-yl}propan-2-yl]benzamide

• ChemBase编号: 218874
• 分子式: C27H31N5O3
• 平均质量: 473.56674
• 单一同位素质量: 473.24268988
• SMILES: c12C3(NCCc2[nH]cn1)CCN(C(=O)[C@@H](NC(=O)c1cc(OC)ccc1)Cc1ccccc1)CC3
• Canonical SMILES: COc1cccc(c1)C(=O)N[C@H](C(=O)N1CCC2(CC1)NCCc1c2nc[nH]1)Cc1ccccc1
• InChI: InChI=1S/C27H31N5O3/c1-35-21-9-5-8-20(17-21)25(33)31-23(16-19-6-3-2-4-7-19)26(34)32-14-11-27(12-15-32)24-22(10-13-30-27)28-18-29-24/h2-9,17-18,23,30H,10-16H2,1H3,(H,28,29)(H,31,33)/t23-/m0/s1
• InChIKey: HFIOSJKQGPHQMK-QHCPKHFHSA-N

名称和登记号

名称

• IUPAC标准名: 3-methoxy-N-[(2S)-1-oxo-3-phenyl-1-{1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]-1'-yl}propan-2-yl]benzamide
• IUPAC传统名: 3-methoxy-N-[(2S)-1-oxo-3-phenyl-1-{1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]-1'-yl}propan-2-yl]benzamide

登记号

• PubChem SID: 164274784
• PubChem CID: 16408818

理论计算性质

• Acid pKa: 12.951245
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -0.8938096
• LogD (pH = 7.4): 0.66390824
• Log P: 1.5239428
• 摩尔折射率: 133.8483 cm^3
• 极化性: 51.29444 Å^3
• 极化表面积: 99.35 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