1'-(2,1,3-benzoxadiazol-4-ylmethyl)-5-propyl-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]

• ChemBase编号: 698881
• 分子式: C20H26N6O
• 平均质量: 366.46004
• 单一同位素质量: 366.21680948
• SMILES: C12(c3c([nH]cn3)CCN1CCC)CCN(Cc1c3c(non3)ccc1)CC2
• Canonical SMILES: CCCN1CCc2c(C31CCN(CC3)Cc1cccc3c1non3)nc[nH]2
• InChI: InChI=1S/C20H26N6O/c1-2-9-26-10-6-17-19(22-14-21-17)20(26)7-11-25(12-8-20)13-15-4-3-5-16-18(15)24-27-23-16/h3-5,14H,2,6-13H2,1H3,(H,21,22)
• InChIKey: OTSZBKLMAPUKKA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1'-(2,1,3-benzoxadiazol-4-ylmethyl)-5-propyl-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]
• IUPAC传统名: 1'-(2,1,3-benzoxadiazol-4-ylmethyl)-5-propyl-6,7-dihydro-1H-spiro[imidazo[4,5-c]pyridine-4,4'-piperidine]
• 别名: 1'-(2,1,3-benzoxadiazol-4-ylmethyl)-5-propyl-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]

理论计算性质

JChem

• Acid pKa: 12.955426
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.9284393
• LogD (pH = 7.4): 0.7795441
• Log P: 1.817612
• 摩尔折射率: 105.7837 cm^3
• 极化性: 41.149227 Å^3
• 极化表面积: 74.08 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: 6
• 质子供体: 1
• Log P: 2.0
• LOG S: -2.56
• 极化表面积: 74.08 Å^2
• 可自由旋转的化学键: 4