(3E)-1-[5-(2-methoxyacetyl)-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]-1'-yl]pent-3-en-1-one

• ChemBase编号: 790117
• 分子式: C18H26N4O3
• 平均质量: 346.42404
• 单一同位素质量: 346.20049071
• SMILES: C12(c3c([nH]cn3)CCN1C(=O)COC)CCN(C(=O)C/C=C/C)CC2
• Canonical SMILES: COCC(=O)N1CCc2c(C31CCN(CC3)C(=O)C/C=C/C)nc[nH]2
• InChI: InChI=1S/C18H26N4O3/c1-3-4-5-15(23)21-10-7-18(8-11-21)17-14(19-13-20-17)6-9-22(18)16(24)12-25-2/h3-4,13H,5-12H2,1-2H3,(H,19,20)/b4-3+
• InChIKey: ISTDQYSXGDSCIY-ONEGZZNKSA-N

名称和登记号

名称

• IUPAC标准名: (3E)-1-[5-(2-methoxyacetyl)-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]-1'-yl]pent-3-en-1-one
• IUPAC传统名: (3E)-1-[5-(2-methoxyacetyl)-6,7-dihydro-1H-spiro[imidazo[4,5-c]pyridine-4,4'-piperidine]-1'-yl]pent-3-en-1-one
• 别名: 5-(methoxyacetyl)-1'-[(3E)-pent-3-enoyl]-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: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.0833349
• LogD (pH = 7.4): -0.64088905
• Log P: -0.62879544
• 摩尔折射率: 95.763 cm^3
• 极化性: 36.20364 Å^3
• 极化表面积: 78.53 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: 0.69
• LOG S: -2.31
• 极化表面积: 78.53 Å^2
• 可自由旋转的化学键: 4