5-ethyl-1'-(5,6,7,8-tetrahydroquinoline-3-carbonyl)-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]

• ChemBase编号: 742167
• 分子式: C22H29N5O
• 平均质量: 379.49856
• 单一同位素质量: 379.23721057
• SMILES: C12(c3c([nH]cn3)CCN1CC)CCN(C(=O)c1cc3c(nc1)CCCC3)CC2
• Canonical SMILES: CCN1CCc2c(C31CCN(CC3)C(=O)c1cnc3c(c1)CCCC3)nc[nH]2
• InChI: InChI=1S/C22H29N5O/c1-2-27-10-7-19-20(25-15-24-19)22(27)8-11-26(12-9-22)21(28)17-13-16-5-3-4-6-18(16)23-14-17/h13-15H,2-12H2,1H3,(H,24,25)
• InChIKey: PXQMDZIIVSJPKX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-ethyl-1'-(5,6,7,8-tetrahydroquinoline-3-carbonyl)-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]
• IUPAC传统名: 5-ethyl-1'-(5,6,7,8-tetrahydroquinoline-3-carbonyl)-6,7-dihydro-1H-spiro[imidazo[4,5-c]pyridine-4,4'-piperidine]
• 别名: 5-ethyl-1'-(5,6,7,8-tetrahydroquinolin-3-ylcarbonyl)-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]

理论计算性质

JChem

• Acid pKa: 12.955416
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.5805903
• LogD (pH = 7.4): 0.9354341
• Log P: 1.4101603
• 摩尔折射率: 110.4135 cm^3
• 极化性: 41.71615 Å^3
• 极化表面积: 65.12 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: 4
• 质子供体: 1
• Log P: 1.66
• LOG S: -3.38
• 极化表面积: 65.12 Å^2
• 可自由旋转的化学键: 2