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

• ChemBase编号: 341460
• 分子式: C21H29N5O2
• 平均质量: 383.48726
• 单一同位素质量: 383.23212519
• SMILES: C12(c3c([nH]cn3)CCN1CC(C)C)CCN(C(=O)c1c(nccc1)OC)CC2
• Canonical SMILES: COc1ncccc1C(=O)N1CCC2(CC1)N(CCc1c2nc[nH]1)CC(C)C
• InChI: InChI=1S/C21H29N5O2/c1-15(2)13-26-10-6-17-18(24-14-23-17)21(26)7-11-25(12-8-21)20(27)16-5-4-9-22-19(16)28-3/h4-5,9,14-15H,6-8,10-13H2,1-3H3,(H,23,24)
• InChIKey: ITRKMSROHMINGL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1'-(2-methoxypyridine-3-carbonyl)-5-(2-methylpropyl)-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]
• IUPAC传统名: 1'-(2-methoxypyridine-3-carbonyl)-5-(2-methylpropyl)-6,7-dihydro-1H-spiro[imidazo[4,5-c]pyridine-4,4'-piperidine]
• 别名: 5-isobutyl-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: 12.955415
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.0746567
• LogD (pH = 7.4): 0.49367872
• Log P: 1.4082717
• 摩尔折射率: 109.1274 cm^3
• 极化性: 41.447083 Å^3
• 极化表面积: 74.35 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: 5
• 质子供体: 1
• Log P: 1.81
• LOG S: -3.54
• 极化表面积: 74.35 Å^2
• 可自由旋转的化学键: 4