1'-[5-(methoxymethyl)thiophene-2-carbonyl]-5-(2-methylpropyl)-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]

• ChemBase编号: 609675
• 分子式: C21H30N4O2S
• 平均质量: 402.5535
• 单一同位素质量: 402.20894722
• SMILES: C12(c3c([nH]cn3)CCN1CC(C)C)CCN(C(=O)c1sc(cc1)COC)CC2
• Canonical SMILES: COCc1ccc(s1)C(=O)N1CCC2(CC1)N(CCc1c2nc[nH]1)CC(C)C
• InChI: InChI=1S/C21H30N4O2S/c1-15(2)12-25-9-6-17-19(23-14-22-17)21(25)7-10-24(11-8-21)20(26)18-5-4-16(28-18)13-27-3/h4-5,14-15H,6-13H2,1-3H3,(H,22,23)
• InChIKey: QICNHRDGJAFCIK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1'-[5-(methoxymethyl)thiophene-2-carbonyl]-5-(2-methylpropyl)-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]
• IUPAC传统名: 1'-[5-(methoxymethyl)thiophene-2-carbonyl]-5-(2-methylpropyl)-6,7-dihydro-1H-spiro[imidazo[4,5-c]pyridine-4,4'-piperidine]
• 别名: 5-isobutyl-1'-{[5-(methoxymethyl)-2-thienyl]carbonyl}-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]

理论计算性质

JChem

• Acid pKa: 12.955415
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.36282706
• LogD (pH = 7.4): 1.2051208
• Log P: 2.1102555
• 摩尔折射率: 112.7487 cm^3
• 极化性: 42.871803 Å^3
• 极化表面积: 61.46 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.07
• LOG S: -3.9
• 极化表面积: 61.46 Å^2
• 可自由旋转的化学键: 5