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

• ChemBase编号: 762240
• 分子式: C21H25N5O3
• 平均质量: 395.4549
• 单一同位素质量: 395.19573969
• SMILES: C12(N(C(=O)C3CC3)CCc3c1nc[nH]3)CCN(C(=O)c1c(nccc1)OC)CC2
• Canonical SMILES: COc1ncccc1C(=O)N1CCC2(CC1)N(CCc1c2nc[nH]1)C(=O)C1CC1
• InChI: InChI=1S/C21H25N5O3/c1-29-18-15(3-2-9-22-18)20(28)25-11-7-21(8-12-25)17-16(23-13-24-17)6-10-26(21)19(27)14-4-5-14/h2-3,9,13-14H,4-8,10-12H2,1H3,(H,23,24)
• InChIKey: NYBPPNGMGKTCSP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-cyclopropanecarbonyl-1'-(2-methoxypyridine-3-carbonyl)-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]
• IUPAC传统名: 5-cyclopropanecarbonyl-1'-(2-methoxypyridine-3-carbonyl)-6,7-dihydro-1H-spiro[imidazo[4,5-c]pyridine-4,4'-piperidine]
• 别名: 5-(cyclopropylcarbonyl)-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: 12.349971
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.28395832
• LogD (pH = 7.4): 0.158564
• Log P: 0.17065907
• 摩尔折射率: 107.0536 cm^3
• 极化性: 40.519188 Å^3
• 极化表面积: 91.42 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: 5
• 质子供体: 1
• Log P: 0.31
• LOG S: -3.66
• 极化表面积: 91.42 Å^2
• 可自由旋转的化学键: 3