1-{1'-[2-(azepan-1-yl)acetyl]-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]-5-yl}-2-methoxyethan-1-one

• ChemBase编号: 721697
• 分子式: C21H33N5O3
• 平均质量: 403.51842
• 单一同位素质量: 403.25833994
• SMILES: C12(c3c([nH]cn3)CCN1C(=O)COC)CCN(C(=O)CN1CCCCCC1)CC2
• Canonical SMILES: COCC(=O)N1CCc2c(C31CCN(CC3)C(=O)CN1CCCCCC1)nc[nH]2
• InChI: InChI=1S/C21H33N5O3/c1-29-15-19(28)26-11-6-17-20(23-16-22-17)21(26)7-12-25(13-8-21)18(27)14-24-9-4-2-3-5-10-24/h16H,2-15H2,1H3,(H,22,23)
• InChIKey: VHCRAAAPJGFKKS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{1'-[2-(azepan-1-yl)acetyl]-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'-[2-(azepan-1-yl)acetyl]-6,7-dihydro-1H-spiro[imidazo[4,5-c]pyridine-4,4'-piperidine]-5-yl}-2-methoxyethanone
• 别名: 1'-(azepan-1-ylacetyl)-5-(methoxyacetyl)-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]

理论计算性质

JChem

• Acid pKa: 12.350005
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -3.9382958
• LogD (pH = 7.4): -1.7337861
• Log P: -0.6701137
• 摩尔折射率: 110.9895 cm^3
• 极化性: 42.764744 Å^3
• 极化表面积: 81.77 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: 5
• 质子供体: 1
• Log P: 1.15
• LOG S: -3.12
• 极化表面积: 81.77 Å^2
• 可自由旋转的化学键: 4