3,4,5-trimethoxy-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]benzamide

• ChemBase编号: 219037
• 分子式: C25H35N5O5S
• 平均质量: 517.6409
• 单一同位素质量: 517.23589025
• SMILES: c12C3(NCCc2[nH]cn1)CCN(C(=O)[C@@H](NC(=O)c1cc(c(c(c1)OC)OC)OC)CCSC)CC3
• Canonical SMILES: CSCC[C@@H](C(=O)N1CCC2(CC1)NCCc1c2nc[nH]1)NC(=O)c1cc(OC)c(c(c1)OC)OC
• InChI: InChI=1S/C25H35N5O5S/c1-33-19-13-16(14-20(34-2)21(19)35-3)23(31)29-18(6-12-36-4)24(32)30-10-7-25(8-11-30)22-17(5-9-28-25)26-15-27-22/h13-15,18,28H,5-12H2,1-4H3,(H,26,27)(H,29,31)/t18-/m0/s1
• InChIKey: RJNLUZUZPNRDJZ-SFHVURJKSA-N

名称和登记号

名称

• IUPAC标准名: 3,4,5-trimethoxy-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]benzamide
• IUPAC传统名: 3,4,5-trimethoxy-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]benzamide

登记号

• PubChem SID: 164274947
• PubChem CID: 16408964

理论计算性质

• Acid pKa: 12.9450035
• 质子受体: 7
• 质子供体: 3
• LogD (pH = 5.5): -2.2140503
• LogD (pH = 7.4): -0.65633225
• Log P: 0.20370232
• 摩尔折射率: 139.2444 cm^3
• 极化性: 53.53525 Å^3
• 极化表面积: 117.81 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: false

分子性质

产品相关信息

• 分类: Derivatives & analogs of Natural Compounds