5-butyl-1'-{[3-(propan-2-yl)-1,2-oxazol-5-yl]methyl}-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]

• ChemBase编号: 699084
• 分子式: C21H33N5O
• 平均质量: 371.51962
• 单一同位素质量: 371.2685107
• SMILES: C12(c3c([nH]cn3)CCN1CCCC)CCN(Cc1cc(no1)C(C)C)CC2
• Canonical SMILES: CCCCN1CCc2c(C31CCN(CC3)Cc1onc(c1)C(C)C)nc[nH]2
• InChI: InChI=1S/C21H33N5O/c1-4-5-9-26-10-6-18-20(23-15-22-18)21(26)7-11-25(12-8-21)14-17-13-19(16(2)3)24-27-17/h13,15-16H,4-12,14H2,1-3H3,(H,22,23)
• InChIKey: RXXBWFGKLZOFGA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-butyl-1'-{[3-(propan-2-yl)-1,2-oxazol-5-yl]methyl}-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]
• IUPAC传统名: 5-butyl-1'-[(3-isopropyl-1,2-oxazol-5-yl)methyl]-6,7-dihydro-1H-spiro[imidazo[4,5-c]pyridine-4,4'-piperidine]
• 别名: 5-butyl-1'-[(3-isopropylisoxazol-5-yl)methyl]-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]

理论计算性质

JChem

• Acid pKa: 12.955423
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.5998195
• LogD (pH = 7.4): 1.6930248
• Log P: 2.5715969
• 摩尔折射率: 109.4203 cm^3
• 极化性: 41.771877 Å^3
• 极化表面积: 61.19 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.26
• LOG S: -2.82
• 极化表面积: 61.19 Å^2
• 可自由旋转的化学键: 6