3-(4-methoxyphenyl)-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]propanamide

• ChemBase编号: 218308
• 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)CCc1ccc(cc1)OC)CCSC)CC3
• Canonical SMILES: CSCC[C@@H](C(=O)N1CCC2(CC1)NCCc1c2nc[nH]1)NC(=O)CCc1ccc(cc1)OC
• InChI: InChI=1S/C25H35N5O3S/c1-33-19-6-3-18(4-7-19)5-8-22(31)29-21(10-16-34-2)24(32)30-14-11-25(12-15-30)23-20(9-13-28-25)26-17-27-23/h3-4,6-7,17,21,28H,5,8-16H2,1-2H3,(H,26,27)(H,29,31)/t21-/m0/s1
• InChIKey: UYUJVLBBXHOOLC-NRFANRHFSA-N

名称和登记号

名称

• IUPAC标准名: 3-(4-methoxyphenyl)-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]propanamide
• IUPAC传统名: 3-(4-methoxyphenyl)-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]propanamide

登记号

• PubChem SID: 164274218
• PubChem CID: 16408280

理论计算性质

• Acid pKa: 12.492569
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -1.4739728
• LogD (pH = 7.4): 0.08374297
• Log P: 0.9437789
• 摩尔折射率: 134.9704 cm^3
• 极化性: 52.350613 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