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

• ChemBase编号: 666149
• 分子式: C23H30N4O
• 平均质量: 378.5105
• 单一同位素质量: 378.2419616
• SMILES: C12(c3c([nH]cn3)CCN1CCC)CCN(C(=O)c1cc3c(cc1)CCC3)CC2
• Canonical SMILES: CCCN1CCc2c(C31CCN(CC3)C(=O)c1ccc3c(c1)CCC3)nc[nH]2
• InChI: InChI=1S/C23H30N4O/c1-2-11-27-12-8-20-21(25-16-24-20)23(27)9-13-26(14-10-23)22(28)19-7-6-17-4-3-5-18(17)15-19/h6-7,15-16H,2-5,8-14H2,1H3,(H,24,25)
• InChIKey: XDFPPDUKCAJCID-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.955415
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.5667166
• LogD (pH = 7.4): 2.1153724
• Log P: 2.8318706
• 摩尔折射率: 112.9172 cm^3
• 极化性: 42.61118 Å^3
• 极化表面积: 52.23 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: 2.79
• LOG S: -4.34
• 极化表面积: 52.23 Å^2
• 可自由旋转的化学键: 3