1'-(2,3-dihydro-1H-inden-2-yl)-5-propyl-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]

• ChemBase编号: 616585
• 分子式: C22H30N4
• 平均质量: 350.5004
• 单一同位素质量: 350.24704698
• SMILES: C12(c3c([nH]cn3)CCN1CCC)CCN(C1Cc3c(C1)cccc3)CC2
• Canonical SMILES: CCCN1CCc2c(C31CCN(CC3)C1Cc3c(C1)cccc3)nc[nH]2
• InChI: InChI=1S/C22H30N4/c1-2-10-26-11-7-20-21(24-16-23-20)22(26)8-12-25(13-9-22)19-14-17-5-3-4-6-18(17)15-19/h3-6,16,19H,2,7-15H2,1H3,(H,23,24)
• InChIKey: KYLNFGOBVMOUQH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.955596
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.1837832
• LogD (pH = 7.4): 0.6785361
• Log P: 2.8559062
• 摩尔折射率: 107.4417 cm^3
• 极化性: 41.331287 Å^3
• 极化表面积: 35.16 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: 3
• 质子供体: 1
• Log P: 3.36
• LOG S: -3.62
• 极化表面积: 35.16 Å^2
• 可自由旋转的化学键: 3