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

• ChemBase编号: 859825
• 分子式: C18H22ClN5O
• 平均质量: 359.85318
• 单一同位素质量: 359.15128803
• SMILES: C12(c3c([nH]cn3)CCN1CC)CCN(C(=O)c1cc(Cl)cnc1)CC2
• Canonical SMILES: CCN1CCc2c(C31CCN(CC3)C(=O)c1cncc(c1)Cl)nc[nH]2
• InChI: InChI=1S/C18H22ClN5O/c1-2-24-6-3-15-16(22-12-21-15)18(24)4-7-23(8-5-18)17(25)13-9-14(19)11-20-10-13/h9-12H,2-8H2,1H3,(H,21,22)
• InChIKey: GIABZYDQXCERCG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1'-(5-chloropyridine-3-carbonyl)-5-ethyl-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]
• IUPAC传统名: 1'-(5-chloropyridine-3-carbonyl)-5-ethyl-6,7-dihydro-1H-spiro[imidazo[4,5-c]pyridine-4,4'-piperidine]
• 别名: 1'-[(5-chloropyridin-3-yl)carbonyl]-5-ethyl-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): -1.2418723
• LogD (pH = 7.4): 0.22904362
• Log P: 0.6880349
• 摩尔折射率: 98.1599 cm^3
• 极化性: 37.14383 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: 1.02
• LOG S: -2.69
• 极化表面积: 65.12 Å^2
• 可自由旋转的化学键: 2