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

• ChemBase编号: 748211
• 分子式: C20H29N5O2
• 平均质量: 371.47656
• 单一同位素质量: 371.23212519
• SMILES: C12(c3c([nH]cn3)CCN1CC(C)C)CCN(C(=O)c1noc(c1)CC)CC2
• Canonical SMILES: CCc1onc(c1)C(=O)N1CCC2(CC1)N(CCc1c2nc[nH]1)CC(C)C
• InChI: InChI=1S/C20H29N5O2/c1-4-15-11-17(23-27-15)19(26)24-9-6-20(7-10-24)18-16(21-13-22-18)5-8-25(20)12-14(2)3/h11,13-14H,4-10,12H2,1-3H3,(H,21,22)
• InChIKey: KMBNPEAZDSQWFG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1'-(5-ethyl-1,2-oxazole-3-carbonyl)-5-(2-methylpropyl)-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]
• IUPAC传统名: 1'-(5-ethyl-1,2-oxazole-3-carbonyl)-5-(2-methylpropyl)-6,7-dihydro-1H-spiro[imidazo[4,5-c]pyridine-4,4'-piperidine]
• 别名: 1'-[(5-ethylisoxazol-3-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: 12.955414
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.7693949
• LogD (pH = 7.4): 0.79657376
• Log P: 1.6616373
• 摩尔折射率: 105.2513 cm^3
• 极化性: 39.432545 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: 0.87
• LOG S: -2.64
• 极化表面积: 78.26 Å^2
• 可自由旋转的化学键: 4