6-methoxy-1-[5-(2-methoxyacetyl)-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]-1'-yl]hexan-1-one

• ChemBase编号: 605193
• 分子式: C20H32N4O4
• 平均质量: 392.49248
• 单一同位素质量: 392.24235552
• SMILES: C12(c3c([nH]cn3)CCN1C(=O)COC)CCN(C(=O)CCCCCOC)CC2
• Canonical SMILES: COCCCCCC(=O)N1CCC2(CC1)N(CCc1c2nc[nH]1)C(=O)COC
• InChI: InChI=1S/C20H32N4O4/c1-27-13-5-3-4-6-17(25)23-11-8-20(9-12-23)19-16(21-15-22-19)7-10-24(20)18(26)14-28-2/h15H,3-14H2,1-2H3,(H,21,22)
• InChIKey: ZNXZZIBIRXDRAP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-methoxy-1-[5-(2-methoxyacetyl)-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]-1'-yl]hexan-1-one
• IUPAC传统名: 6-methoxy-1-[5-(2-methoxyacetyl)-6,7-dihydro-1H-spiro[imidazo[4,5-c]pyridine-4,4'-piperidine]-1'-yl]hexan-1-one
• 别名: 5-(methoxyacetyl)-1'-(6-methoxyhexanoyl)-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]

理论计算性质

JChem

• Acid pKa: 12.349955
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.0703969
• LogD (pH = 7.4): -0.6279508
• Log P: -0.61585724
• 摩尔折射率: 105.9273 cm^3
• 极化性: 40.839474 Å^3
• 极化表面积: 87.76 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 0.1
• LOG S: -3.46
• 极化表面积: 87.76 Å^2
• 可自由旋转的化学键: 8