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]-2H-1,3-benzodioxole-5-carboxamide

• ChemBase编号: 218216
• 分子式: C23H29N5O4S
• 平均质量: 471.57246
• 单一同位素质量: 471.19402543
• SMILES: c12C3(NCCc2[nH]cn1)CCN(C(=O)[C@@H](NC(=O)c1cc2c(OCO2)cc1)CCSC)CC3
• Canonical SMILES: CSCC[C@@H](C(=O)N1CCC2(CC1)NCCc1c2nc[nH]1)NC(=O)c1ccc2c(c1)OCO2
• InChI: InChI=1S/C23H29N5O4S/c1-33-11-5-17(27-21(29)15-2-3-18-19(12-15)32-14-31-18)22(30)28-9-6-23(7-10-28)20-16(4-8-26-23)24-13-25-20/h2-3,12-13,17,26H,4-11,14H2,1H3,(H,24,25)(H,27,29)/t17-/m0/s1
• InChIKey: JOQLYPKTYMZWDF-KRWDZBQOSA-N

名称和登记号

名称

• IUPAC标准名: 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]-2H-1,3-benzodioxole-5-carboxamide
• IUPAC传统名: 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]-2H-1,3-benzodioxole-5-carboxamide

登记号

• PubChem SID: 164274126
• PubChem CID: 16408193

理论计算性质

• Acid pKa: 12.951587
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): -2.1178029
• LogD (pH = 7.4): -0.560085
• Log P: 0.2999496
• 摩尔折射率: 125.6217 cm^3
• 极化性: 48.43841 Å^3
• 极化表面积: 108.58 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