1-{1'-[(2E)-3,7-dimethylocta-2,6-dien-1-yl]-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]-5-yl}-2-methoxyethan-1-one

• ChemBase编号: 335067
• 分子式: C23H36N4O2
• 平均质量: 400.55754
• 单一同位素质量: 400.28382641
• SMILES: C12(c3c([nH]cn3)CCN1C(=O)COC)CCN(CC2)C/C=C(/CCC=C(C)C)\C
• Canonical SMILES: COCC(=O)N1CCc2c(C31CCN(CC3)C/C=C(/CCC=C(C)C)\C)nc[nH]2
• InChI: InChI=1S/C23H36N4O2/c1-18(2)6-5-7-19(3)8-12-26-14-10-23(11-15-26)22-20(24-17-25-22)9-13-27(23)21(28)16-29-4/h6,8,17H,5,7,9-16H2,1-4H3,(H,24,25)/b19-8+
• InChIKey: ILZULKFTTHSIFO-UFWORHAWSA-N

名称和登记号

名称

• IUPAC标准名: 1-{1'-[(2E)-3,7-dimethylocta-2,6-dien-1-yl]-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]-5-yl}-2-methoxyethan-1-one
• IUPAC传统名: 1-{1'-[(2E)-3,7-dimethylocta-2,6-dien-1-yl]-6,7-dihydro-1H-spiro[imidazo[4,5-c]pyridine-4,4'-piperidine]-5-yl}-2-methoxyethanone
• 别名: 1'-[(2E)-3,7-dimethylocta-2,6-dien-1-yl]-5-(methoxyacetyl)-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]

理论计算性质

JChem

• Acid pKa: 12.349992
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.9211811
• LogD (pH = 7.4): 1.0611281
• Log P: 1.9375191
• 摩尔折射率: 119.4671 cm^3
• 极化性: 45.45618 Å^3
• 极化表面积: 61.46 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.3
• LOG S: -4.94
• 极化表面积: 61.46 Å^2
• 可自由旋转的化学键: 7