1'-{6-methylimidazo[1,2-a]pyridine-2-carbonyl}-5-propyl-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]

• ChemBase编号: 581627
• 分子式: C22H28N6O
• 平均质量: 392.49732
• 单一同位素质量: 392.23245955
• SMILES: c1(nc2n(c1)cc(cc2)C)C(=O)N1CCC2(c3c([nH]cn3)CCN2CCC)CC1
• Canonical SMILES: CCCN1CCc2c(C31CCN(CC3)C(=O)c1cn3c(n1)ccc(c3)C)nc[nH]2
• InChI: InChI=1S/C22H28N6O/c1-3-9-28-10-6-17-20(24-15-23-17)22(28)7-11-26(12-8-22)21(29)18-14-27-13-16(2)4-5-19(27)25-18/h4-5,13-15H,3,6-12H2,1-2H3,(H,23,24)
• InChIKey: QNZNFFDMNGAKEY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1'-{6-methylimidazo[1,2-a]pyridine-2-carbonyl}-5-propyl-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]
• IUPAC传统名: 1'-{6-methylimidazo[1,2-a]pyridine-2-carbonyl}-5-propyl-6,7-dihydro-1H-spiro[imidazo[4,5-c]pyridine-4,4'-piperidine]
• 别名: 1'-[(6-methylimidazo[1,2-a]pyridin-2-yl)carbonyl]-5-propyl-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]

理论计算性质

JChem

• Acid pKa: 12.955414
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.6917531
• LogD (pH = 7.4): 0.8521639
• Log P: 1.5097604
• 摩尔折射率: 114.5836 cm^3
• 极化性: 42.703583 Å^3
• 极化表面积: 69.53 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: 4
• 质子供体: 1
• Log P: 1.67
• LOG S: -3.49
• 极化表面积: 69.53 Å^2
• 可自由旋转的化学键: 3