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

• ChemBase编号: 410597
• 分子式: C21H31N5O2
• 平均质量: 385.50314
• 单一同位素质量: 385.24777526
• SMILES: c1(C(=O)N2CCC3(c4c([nH]cn4)CCN3CCC)CC2)cc(no1)CC(C)C
• Canonical SMILES: CCCN1CCc2c(C31CCN(CC3)C(=O)c1onc(c1)CC(C)C)nc[nH]2
• InChI: InChI=1S/C21H31N5O2/c1-4-8-26-9-5-17-19(23-14-22-17)21(26)6-10-25(11-7-21)20(27)18-13-16(24-28-18)12-15(2)3/h13-15H,4-12H2,1-3H3,(H,22,23)
• InChIKey: HSFBSRAXKWVGIY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1'-[3-(2-methylpropyl)-1,2-oxazole-5-carbonyl]-5-propyl-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]
• IUPAC传统名: 1'-[3-(2-methylpropyl)-1,2-oxazole-5-carbonyl]-5-propyl-6,7-dihydro-1H-spiro[imidazo[4,5-c]pyridine-4,4'-piperidine]
• 别名: 1'-[(3-isobutylisoxazol-5-yl)carbonyl]-5-propyl-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): -0.4506926
• LogD (pH = 7.4): 1.0727245
• Log P: 1.6722254
• 摩尔折射率: 109.7235 cm^3
• 极化性: 41.2668 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: 1.2
• LOG S: -3.03
• 极化表面积: 78.26 Å^2
• 可自由旋转的化学键: 5