1-[1'-(1H-imidazole-2-carbonyl)-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]-5-yl]-2-methoxyethan-1-one

• ChemBase编号: 407952
• 分子式: C17H22N6O3
• 平均质量: 358.39498
• 单一同位素质量: 358.17533859
• SMILES: C12(c3c([nH]cn3)CCN1C(=O)COC)CCN(C(=O)c1ncc[nH]1)CC2
• Canonical SMILES: COCC(=O)N1CCc2c(C31CCN(CC3)C(=O)c1[nH]ccn1)nc[nH]2
• InChI: InChI=1S/C17H22N6O3/c1-26-10-13(24)23-7-2-12-14(21-11-20-12)17(23)3-8-22(9-4-17)16(25)15-18-5-6-19-15/h5-6,11H,2-4,7-10H2,1H3,(H,18,19)(H,20,21)
• InChIKey: STTOLGLGPLETFK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[1'-(1H-imidazole-2-carbonyl)-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'-(1H-imidazole-2-carbonyl)-6,7-dihydro-1H-spiro[imidazo[4,5-c]pyridine-4,4'-piperidine]-5-yl]-2-methoxyethanone
• 别名: 1'-(1H-imidazol-2-ylcarbonyl)-5-(methoxyacetyl)-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]

理论计算性质

JChem

• Acid pKa: 9.823915
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -2.200144
• LogD (pH = 7.4): -1.756988
• Log P: -1.7432977
• 摩尔折射率: 93.92 cm^3
• 极化性: 35.35091 Å^3
• 极化表面积: 107.21 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: -1.3
• LOG S: -2.01
• 极化表面积: 107.21 Å^2
• 可自由旋转的化学键: 3