2-(4-ethoxyphenyl)-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: 218850
• 分子式: C25H35N5O3S
• 平均质量: 485.6421
• 单一同位素质量: 485.24606101
• SMILES: c12C3(NCCc2[nH]cn1)CCN(C(=O)[C@@H](NC(=O)Cc1ccc(cc1)OCC)CCSC)CC3
• Canonical SMILES: CSCC[C@@H](C(=O)N1CCC2(CC1)NCCc1c2nc[nH]1)NC(=O)Cc1ccc(cc1)OCC
• InChI: InChI=1S/C25H35N5O3S/c1-3-33-19-6-4-18(5-7-19)16-22(31)29-21(9-15-34-2)24(32)30-13-10-25(11-14-30)23-20(8-12-28-25)26-17-27-23/h4-7,17,21,28H,3,8-16H2,1-2H3,(H,26,27)(H,29,31)/t21-/m0/s1
• InChIKey: PPUKJROORCZUNU-NRFANRHFSA-N

名称和登记号

名称

• IUPAC标准名: 2-(4-ethoxyphenyl)-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-ethoxyphenyl)-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: 164274760
• PubChem CID: 16408795

理论计算性质

• Acid pKa: 12.445586
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -1.5617332
• LogD (pH = 7.4): -0.004017978
• Log P: 0.8560182
• 摩尔折射率: 135.118 cm^3
• 极化性: 52.349266 Å^3
• 极化表面积: 99.35 Å^2
• 可自由旋转的化学键: 9
• 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