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

• ChemBase编号: 554378
• 分子式: C20H29N5O2
• 平均质量: 371.47656
• 单一同位素质量: 371.23212519
• SMILES: c1(C(=O)N2CCC3(c4c([nH]cn4)CCN3CCCC)CC2)ncoc1CC
• Canonical SMILES: CCCCN1CCc2c(C31CCN(CC3)C(=O)c1ncoc1CC)nc[nH]2
• InChI: InChI=1S/C20H29N5O2/c1-3-5-9-25-10-6-15-18(22-13-21-15)20(25)7-11-24(12-8-20)19(26)17-16(4-2)27-14-23-17/h13-14H,3-12H2,1-2H3,(H,21,22)
• InChIKey: HRFLQTAVMBAODN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-butyl-1'-(5-ethyl-1,3-oxazole-4-carbonyl)-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]
• IUPAC传统名: 5-butyl-1'-(5-ethyl-1,3-oxazole-4-carbonyl)-6,7-dihydro-1H-spiro[imidazo[4,5-c]pyridine-4,4'-piperidine]
• 别名: 5-butyl-1'-[(5-ethyl-1,3-oxazol-4-yl)carbonyl]-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): -1.0077413
• LogD (pH = 7.4): 0.54967505
• Log P: 1.3185791
• 摩尔折射率: 104.6481 cm^3
• 极化性: 39.429527 Å^3
• 极化表面积: 78.26 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.09
• LOG S: -2.83
• 极化表面积: 78.26 Å^2
• 可自由旋转的化学键: 5