2-methoxy-1-(1'-{spiro[2.5]octane-1-carbonyl}-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]-5-yl)ethan-1-one

• ChemBase编号: 383393
• 分子式: C22H32N4O3
• 平均质量: 400.51448
• 单一同位素质量: 400.2474409
• SMILES: C12(c3c([nH]cn3)CCN1C(=O)COC)CCN(C(=O)C1C3(C1)CCCCC3)CC2
• Canonical SMILES: COCC(=O)N1CCc2c(C31CCN(CC3)C(=O)C1CC31CCCCC3)nc[nH]2
• InChI: InChI=1S/C22H32N4O3/c1-29-14-18(27)26-10-5-17-19(24-15-23-17)22(26)8-11-25(12-9-22)20(28)16-13-21(16)6-3-2-4-7-21/h15-16H,2-14H2,1H3,(H,23,24)
• InChIKey: GFTJOGMKKXTHSB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methoxy-1-(1'-{spiro[2.5]octane-1-carbonyl}-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]-5-yl)ethan-1-one
• IUPAC传统名: 2-methoxy-1-(1'-{spiro[2.5]octane-1-carbonyl}-6,7-dihydro-1H-spiro[imidazo[4,5-c]pyridine-4,4'-piperidine]-5-yl)ethanone
• 别名: 5-(methoxyacetyl)-1'-(spiro[2.5]oct-1-ylcarbonyl)-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): -0.07424609
• LogD (pH = 7.4): 0.36820197
• Log P: 0.38029554
• 摩尔折射率: 109.2412 cm^3
• 极化性: 42.35099 Å^3
• 极化表面积: 78.53 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: 4
• 质子供体: 1
• Log P: 1.78
• LOG S: -3.64
• 极化表面积: 78.53 Å^2
• 可自由旋转的化学键: 3