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

• ChemBase编号: 722935
• 分子式: C21H30N4O2
• 平均质量: 370.4885
• 单一同位素质量: 370.23687622
• SMILES: c1(C(=O)N2CCC3(c4c([nH]cn4)CCN3CCCC)CC2)c(oc(c1)C)C
• Canonical SMILES: CCCCN1CCc2c(C31CCN(CC3)C(=O)c1cc(oc1C)C)nc[nH]2
• InChI: InChI=1S/C21H30N4O2/c1-4-5-9-25-10-6-18-19(23-14-22-18)21(25)7-11-24(12-8-21)20(26)17-13-15(2)27-16(17)3/h13-14H,4-12H2,1-3H3,(H,22,23)
• InChIKey: VBKFSLABLRTDIR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-butyl-1'-(2,5-dimethylfuran-3-carbonyl)-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]
• IUPAC传统名: 5-butyl-1'-(2,5-dimethylfuran-3-carbonyl)-6,7-dihydro-1H-spiro[imidazo[4,5-c]pyridine-4,4'-piperidine]
• 别名: 5-butyl-1'-(2,5-dimethyl-3-furoyl)-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]

理论计算性质

JChem

• Acid pKa: 12.955417
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.5736214
• LogD (pH = 7.4): 0.98913777
• Log P: 1.8081218
• 摩尔折射率: 107.4498 cm^3
• 极化性: 40.219364 Å^3
• 极化表面积: 65.37 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: 4
• 质子供体: 1
• Log P: 2.92
• LOG S: -4.39
• 极化表面积: 65.37 Å^2
• 可自由旋转的化学键: 4