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

• ChemBase编号: 347589
• 分子式: C19H23N5O3
• 平均质量: 369.41762
• 单一同位素质量: 369.18008962
• SMILES: C12(c3c([nH]cn3)CCN1C(=O)C)CCN(C(=O)c1c(nccc1)OC)CC2
• Canonical SMILES: COc1ncccc1C(=O)N1CCC2(CC1)N(CCc1c2nc[nH]1)C(=O)C
• InChI: InChI=1S/C19H23N5O3/c1-13(25)24-9-5-15-16(22-12-21-15)19(24)6-10-23(11-7-19)18(26)14-4-3-8-20-17(14)27-2/h3-4,8,12H,5-7,9-11H2,1-2H3,(H,21,22)
• InChIKey: DGNNILXHAIXCGQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[1'-(2-methoxypyridine-3-carbonyl)-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]-5-yl]ethan-1-one
• IUPAC传统名: 1-[1'-(2-methoxypyridine-3-carbonyl)-6,7-dihydro-1H-spiro[imidazo[4,5-c]pyridine-4,4'-piperidine]-5-yl]ethanone
• 别名: 5-acetyl-1'-[(2-methoxypyridin-3-yl)carbonyl]-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]

理论计算性质

JChem

• Acid pKa: 12.349975
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.0637577
• LogD (pH = 7.4): -0.6212324
• Log P: -0.6091372
• 摩尔折射率: 99.6544 cm^3
• 极化性: 37.570244 Å^3
• 极化表面积: 91.42 Å^2
• 可自由旋转的化学键: 2
• 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: -3.15
• 极化表面积: 91.42 Å^2
• 可自由旋转的化学键: 2