2-(2-ethyl-1H-imidazol-1-yl)-1-{5-propyl-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]-1'-yl}ethan-1-one

• ChemBase编号: 643598
• 分子式: C20H30N6O
• 平均质量: 370.4918
• 单一同位素质量: 370.24810961
• SMILES: C12(c3c([nH]cn3)CCN1CCC)CCN(C(=O)Cn1c(ncc1)CC)CC2
• Canonical SMILES: CCCN1CCc2c(C31CCN(CC3)C(=O)Cn1ccnc1CC)nc[nH]2
• InChI: InChI=1S/C20H30N6O/c1-3-9-26-10-5-16-19(23-15-22-16)20(26)6-11-24(12-7-20)18(27)14-25-13-8-21-17(25)4-2/h8,13,15H,3-7,9-12,14H2,1-2H3,(H,22,23)
• InChIKey: UKPRAZOWJKRONT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2-ethyl-1H-imidazol-1-yl)-1-{5-propyl-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]-1'-yl}ethan-1-one
• IUPAC传统名: 2-(2-ethylimidazol-1-yl)-1-{5-propyl-6,7-dihydro-1H-spiro[imidazo[4,5-c]pyridine-4,4'-piperidine]-1'-yl}ethanone
• 别名: 1'-[(2-ethyl-1H-imidazol-1-yl)acetyl]-5-propyl-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]

理论计算性质

JChem

• LogD (pH = 5.5): -2.6830926
• LogD (pH = 7.4): -0.32602072
• Log P: 0.57339203
• 摩尔折射率: 105.7835 cm^3
• 极化性: 40.45374 Å^3
• 极化表面积: 70.05 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• Acid pKa: 12.955416
• 质子受体: 4
• 质子供体: 1

Provided by Chembridge

• Log P: 1.29
• LOG S: -3.0
• 极化表面积: 70.05 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 4
• 质子供体: 1