2-methoxy-1-[1'-(3-methylthiophene-2-carbonyl)-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]-5-yl]ethan-1-one

• ChemBase编号: 636316
• 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)c1c(ccs1)C)CC2
• Canonical SMILES: COCC(=O)N1CCc2c(C31CCN(CC3)C(=O)c1sccc1C)nc[nH]2
• InChI: InChI=1S/C19H24N4O3S/c1-13-4-10-27-16(13)18(25)22-8-5-19(6-9-22)17-14(20-12-21-17)3-7-23(19)15(24)11-26-2/h4,10,12H,3,5-9,11H2,1-2H3,(H,20,21)
• InChIKey: PCWWQYZXQNGLDX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methoxy-1-[1'-(3-methylthiophene-2-carbonyl)-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'-(3-methylthiophene-2-carbonyl)-6,7-dihydro-1H-spiro[imidazo[4,5-c]pyridine-4,4'-piperidine]-5-yl]ethanone
• 别名: 5-(methoxyacetyl)-1'-[(3-methyl-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: 12.349955
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.030609116
• LogD (pH = 7.4): 0.41183665
• Log P: 0.42393023
• 摩尔折射率: 103.4191 cm^3
• 极化性: 38.92802 Å^3
• 极化表面积: 78.53 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.83
• LOG S: -2.74
• 极化表面积: 78.53 Å^2
• 可自由旋转的化学键: 3