2-methoxy-1-{1'-[2-(thiophen-3-yl)acetyl]-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]-5-yl}ethan-1-one

• ChemBase编号: 698072
• 分子式: C19H24N4O3S
• 平均质量: 388.48386
• 单一同位素质量: 388.15691165
• SMILES: C12(c3c([nH]cn3)CCN1C(=O)COC)CCN(C(=O)Cc1cscc1)CC2
• Canonical SMILES: COCC(=O)N1CCc2c(C31CCN(CC3)C(=O)Cc1cscc1)nc[nH]2
• InChI: InChI=1S/C19H24N4O3S/c1-26-11-17(25)23-6-2-15-18(21-13-20-15)19(23)4-7-22(8-5-19)16(24)10-14-3-9-27-12-14/h3,9,12-13H,2,4-8,10-11H2,1H3,(H,20,21)
• InChIKey: FCWIGVJFJFIDKO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methoxy-1-{1'-[2-(thiophen-3-yl)acetyl]-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]-5-yl}ethan-1-one
• IUPAC传统名: 2-methoxy-1-{1'-[2-(thiophen-3-yl)acetyl]-6,7-dihydro-1H-spiro[imidazo[4,5-c]pyridine-4,4'-piperidine]-5-yl}ethanone
• 别名: 5-(methoxyacetyl)-1'-(3-thienylacetyl)-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]

理论计算性质

JChem

• Acid pKa: 12.349955
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.69630456
• LogD (pH = 7.4): -0.25385877
• Log P: -0.2417652
• 摩尔折射率: 102.6452 cm^3
• 极化性: 39.197815 Å^3
• 极化表面积: 78.53 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.73
• LOG S: -2.66
• 极化表面积: 78.53 Å^2
• 可自由旋转的化学键: 4