5-ethyl-1'-(quinoline-2-carbonyl)-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]

• ChemBase编号: 436610
• 分子式: C22H25N5O
• 平均质量: 375.4668
• 单一同位素质量: 375.20591045
• SMILES: C12(c3c([nH]cn3)CCN1CC)CCN(C(=O)c1nc3c(cc1)cccc3)CC2
• Canonical SMILES: CCN1CCc2c(C31CCN(CC3)C(=O)c1ccc3c(n1)cccc3)nc[nH]2
• InChI: InChI=1S/C22H25N5O/c1-2-27-12-9-18-20(24-15-23-18)22(27)10-13-26(14-11-22)21(28)19-8-7-16-5-3-4-6-17(16)25-19/h3-8,15H,2,9-14H2,1H3,(H,23,24)
• InChIKey: OAGDOLHRHSYBMO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 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
• Acid pKa: 12.955416
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.07946219
• LogD (pH = 7.4): 1.3896955
• Log P: 1.8451676
• 摩尔折射率: 109.0613 cm^3
• 极化性: 42.76177 Å^3

Provided by Chembridge

• 极化表面积: 65.12 Å^2
• 可自由旋转的化学键: 2
• 质子受体: 4
• 质子供体: 1
• Log P: 1.42
• LOG S: -3.15