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

• ChemBase编号: 596348
• 分子式: C19H22N6O2
• 平均质量: 366.41698
• 单一同位素质量: 366.18042397
• SMILES: C12(c3c([nH]cn3)CCN1C(=O)C)CCN(Cc1c3c(non3)ccc1)CC2
• Canonical SMILES: CC(=O)N1CCc2c(C31CCN(CC3)Cc1cccc3c1non3)nc[nH]2
• InChI: InChI=1S/C19H22N6O2/c1-13(26)25-8-5-16-18(21-12-20-16)19(25)6-9-24(10-7-19)11-14-3-2-4-15-17(14)23-27-22-15/h2-4,12H,5-11H2,1H3,(H,20,21)
• InChIKey: JOAQPVZGLMNEGQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.350019
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.7726805
• LogD (pH = 7.4): -0.78544044
• Log P: 0.16517603
• 摩尔折射率: 100.7823 cm^3
• 极化性: 39.07046 Å^3
• 极化表面积: 91.15 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: 6
• 质子供体: 1
• Log P: 0.48
• LOG S: -2.27
• 极化表面积: 91.15 Å^2
• 可自由旋转的化学键: 2