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

• ChemBase编号: 451000
• 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)c1cc(ncc1)OC)CC2
• Canonical SMILES: COc1nccc(c1)C(=O)N1CCC2(CC1)N(CCc1c2nc[nH]1)C(=O)C
• InChI: InChI=1S/C19H23N5O3/c1-13(25)24-8-4-15-17(22-12-21-15)19(24)5-9-23(10-6-19)18(26)14-3-7-20-16(11-14)27-2/h3,7,11-12H,4-6,8-10H2,1-2H3,(H,21,22)
• InChIKey: JVHVUHRBPXOHQI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[1'-(2-methoxypyridine-4-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-4-carbonyl)-6,7-dihydro-1H-spiro[imidazo[4,5-c]pyridine-4,4'-piperidine]-5-yl]ethanone
• 别名: 5-acetyl-1'-(2-methoxyisonicotinoyl)-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): -1.0637193
• LogD (pH = 7.4): -0.6212319
• Log P: -0.6091372
• 摩尔折射率: 99.6544 cm^3
• 极化性: 37.5678 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: 0.14
• LOG S: -3.32
• 极化表面积: 91.42 Å^2
• 可自由旋转的化学键: 2