1-[1'-(5-ethylthiophene-2-carbonyl)-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]-5-yl]-2-methoxyethan-1-one

• ChemBase编号: 627298
• 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(C(=O)c1sc(cc1)CC)CC2
• Canonical SMILES: COCC(=O)N1CCc2c(C31CCN(CC3)C(=O)c1ccc(s1)CC)nc[nH]2
• InChI: InChI=1S/C20H26N4O3S/c1-3-14-4-5-16(28-14)19(26)23-10-7-20(8-11-23)18-15(21-13-22-18)6-9-24(20)17(25)12-27-2/h4-5,13H,3,6-12H2,1-2H3,(H,21,22)
• InChIKey: PLOWLZUCMWTIGJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[1'-(5-ethylthiophene-2-carbonyl)-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-ethylthiophene-2-carbonyl)-6,7-dihydro-1H-spiro[imidazo[4,5-c]pyridine-4,4'-piperidine]-5-yl]-2-methoxyethanone
• 别名: 1'-[(5-ethyl-2-thienyl)carbonyl]-5-(methoxyacetyl)-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): 0.546399
• LogD (pH = 7.4): 0.98884475
• Log P: 1.0009383
• 摩尔折射率: 107.9582 cm^3
• 极化性: 40.762436 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: 1.36
• LOG S: -3.3
• 极化表面积: 78.53 Å^2
• 可自由旋转的化学键: 4