1-{1'-[(5-acetylthiophen-3-yl)methyl]-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]-5-yl}-2-methoxyethan-1-one

• ChemBase编号: 593803
• 分子式: C20H26N4O3S
• 平均质量: 402.51044
• 单一同位素质量: 402.17256171
• SMILES: C12(c3c([nH]cn3)CCN1C(=O)COC)CCN(Cc1cc(sc1)C(=O)C)CC2
• Canonical SMILES: COCC(=O)N1CCc2c(C31CCN(CC3)Cc1csc(c1)C(=O)C)nc[nH]2
• InChI: InChI=1S/C20H26N4O3S/c1-14(25)17-9-15(12-28-17)10-23-7-4-20(5-8-23)19-16(21-13-22-19)3-6-24(20)18(26)11-27-2/h9,12-13H,3-8,10-11H2,1-2H3,(H,21,22)
• InChIKey: CTKGULPZPAYZGY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{1'-[(5-acetylthiophen-3-yl)methyl]-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]-5-yl}-2-methoxyethan-1-one
• IUPAC传统名: 1-{1'-[(5-acetylthiophen-3-yl)methyl]-6,7-dihydro-1H-spiro[imidazo[4,5-c]pyridine-4,4'-piperidine]-5-yl}-2-methoxyethanone
• 别名: 1-(4-{[5-(methoxyacetyl)-1,5,6,7-tetrahydro-1'H-spiro[imidazo[4,5-c]pyridine-4,4'-piperidin]-1'-yl]methyl}-2-thienyl)ethanone

理论计算性质

JChem

• Acid pKa: 12.348779
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.6813009
• LogD (pH = 7.4): -0.059029266
• Log P: 0.111560695
• 摩尔折射率: 108.4516 cm^3
• 极化性: 41.403362 Å^3
• 极化表面积: 78.53 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: 5
• 质子供体: 1
• Log P: -0.06
• LOG S: -3.39
• 极化表面积: 78.53 Å^2
• 可自由旋转的化学键: 5