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

• ChemBase编号: 771899
• 分子式: C21H28N4O2
• 平均质量: 368.47262
• 单一同位素质量: 368.22122616
• SMILES: C12(c3c([nH]cn3)CCN1CC)CCN(CC2)Cc1cc2c(OCCO2)cc1
• Canonical SMILES: CCN1CCc2c(C31CCN(CC3)Cc1ccc3c(c1)OCCO3)nc[nH]2
• InChI: InChI=1S/C21H28N4O2/c1-2-25-8-5-17-20(23-15-22-17)21(25)6-9-24(10-7-21)14-16-3-4-18-19(13-16)27-12-11-26-18/h3-4,13,15H,2,5-12,14H2,1H3,(H,22,23)
• InChIKey: CNVUOWVDVWFDQK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.95543
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.3475695
• LogD (pH = 7.4): 0.3952899
• Log P: 1.4581995
• 摩尔折射率: 106.1403 cm^3
• 极化性: 40.96939 Å^3
• 极化表面积: 53.62 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: 1.66
• LOG S: -2.3
• 极化表面积: 53.62 Å^2
• 可自由旋转的化学键: 3