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

• ChemBase编号: 732880
• 分子式: C20H24N6O
• 平均质量: 364.44416
• 单一同位素质量: 364.20115942
• SMILES: C12(c3c([nH]cn3)CCN1C)CCN(C(=O)c1cc3nc([nH]c3cc1)C)CC2
• Canonical SMILES: CN1CCc2c(C31CCN(CC3)C(=O)c1ccc3c(c1)nc([nH]3)C)nc[nH]2
• InChI: InChI=1S/C20H24N6O/c1-13-23-15-4-3-14(11-17(15)24-13)19(27)26-9-6-20(7-10-26)18-16(21-12-22-18)5-8-25(20)2/h3-4,11-12H,5-10H2,1-2H3,(H,21,22)(H,23,24)
• InChIKey: FZXWIJLMHDHORA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-methyl-1'-(2-methyl-1H-1,3-benzodiazole-5-carbonyl)-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]
• IUPAC传统名: 5-methyl-1'-(2-methyl-1H-1,3-benzodiazole-5-carbonyl)-6,7-dihydro-1H-spiro[imidazo[4,5-c]pyridine-4,4'-piperidine]
• 别名: 5-methyl-1'-[(2-methyl-1H-benzimidazol-5-yl)carbonyl]-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]

理论计算性质

JChem

• Acid pKa: 12.133239
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.6461107
• LogD (pH = 7.4): 0.016276278
• Log P: 0.3541776
• 摩尔折射率: 104.1146 cm^3
• 极化性: 40.367718 Å^3
• 极化表面积: 80.91 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: -0.04
• LOG S: -3.13
• 极化表面积: 80.91 Å^2
• 可自由旋转的化学键: 1