2-(4,5-dimethyl-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: 458738
• 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(c(nc1)C)C)CC2
• Canonical SMILES: CCCN1CCc2c(C31CCN(CC3)C(=O)Cn1cnc(c1C)C)nc[nH]2
• InChI: InChI=1S/C20H30N6O/c1-4-8-26-9-5-17-19(22-13-21-17)20(26)6-10-24(11-7-20)18(27)12-25-14-23-15(2)16(25)3/h13-14H,4-12H2,1-3H3,(H,21,22)
• InChIKey: XBFHMMJIJKEDDK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(4,5-dimethyl-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-(4,5-dimethylimidazol-1-yl)-1-{5-propyl-6,7-dihydro-1H-spiro[imidazo[4,5-c]pyridine-4,4'-piperidine]-1'-yl}ethanone
• 别名: 1'-[(4,5-dimethyl-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

• Acid pKa: 12.955416
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -3.144264
• LogD (pH = 7.4): -0.7916981
• Log P: 0.08072295
• 摩尔折射率: 106.4571 cm^3
• 极化性: 40.37813 Å^3
• 极化表面积: 70.05 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: 1.6
• LOG S: -3.27
• 极化表面积: 70.05 Å^2
• 可自由旋转的化学键: 4