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

• ChemBase编号: 555233
• 分子式: C20H28N6O3
• 平均质量: 400.47472
• 单一同位素质量: 400.22228879
• SMILES: C12(c3c([nH]cn3)CCN1C(=O)COC)CCN(C(=O)CCCn1cncc1)CC2
• Canonical SMILES: COCC(=O)N1CCc2c(C31CCN(CC3)C(=O)CCCn1cncc1)nc[nH]2
• InChI: InChI=1S/C20H28N6O3/c1-29-13-18(28)26-9-4-16-19(23-14-22-16)20(26)5-10-25(11-6-20)17(27)3-2-8-24-12-7-21-15-24/h7,12,14-15H,2-6,8-11,13H2,1H3,(H,22,23)
• InChIKey: VYMCZUJUTMPYTN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.349956
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.538496
• LogD (pH = 7.4): -1.631884
• Log P: -1.5510921
• 摩尔折射率: 107.6223 cm^3
• 极化性: 41.038544 Å^3
• 极化表面积: 96.35 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: -0.56
• LOG S: -2.95
• 极化表面积: 96.35 Å^2
• 可自由旋转的化学键: 6