1'-(5-ethyl-1,3-oxazole-4-carbonyl)-5-(2-methylpropyl)-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]

• ChemBase编号: 786331
• 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)CCN3CC(C)C)CC2)ncoc1CC
• Canonical SMILES: CCc1ocnc1C(=O)N1CCC2(CC1)N(CCc1c2nc[nH]1)CC(C)C
• InChI: InChI=1S/C20H29N5O2/c1-4-16-17(23-13-27-16)19(26)24-9-6-20(7-10-24)18-15(21-12-22-18)5-8-25(20)11-14(2)3/h12-14H,4-11H2,1-3H3,(H,21,22)
• InChIKey: ILZGZPPKQUIONU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1'-(5-ethyl-1,3-oxazole-4-carbonyl)-5-(2-methylpropyl)-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]
• IUPAC传统名: 1'-(5-ethyl-1,3-oxazole-4-carbonyl)-5-(2-methylpropyl)-6,7-dihydro-1H-spiro[imidazo[4,5-c]pyridine-4,4'-piperidine]
• 别名: 1'-[(5-ethyl-1,3-oxazol-4-yl)carbonyl]-5-isobutyl-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]

理论计算性质

JChem

• Acid pKa: 12.955415
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.2053462
• LogD (pH = 7.4): 0.36134502
• Log P: 1.2389833
• 摩尔折射率: 104.5187 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: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 0.91
• LOG S: -2.68
• 极化表面积: 78.26 Å^2
• 可自由旋转的化学键: 4