1-(1'-{1H,4H,5H,6H-cyclopenta[c]pyrazole-3-carbonyl}-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]-5-yl)-2-methoxyethan-1-one

• ChemBase编号: 648355
• 分子式: C20H26N6O3
• 平均质量: 398.45884
• 单一同位素质量: 398.20663872
• SMILES: c1(n[nH]c2c1CCC2)C(=O)N1CCC2(c3c([nH]cn3)CCN2C(=O)COC)CC1
• Canonical SMILES: COCC(=O)N1CCc2c(C31CCN(CC3)C(=O)c1n[nH]c3c1CCC3)nc[nH]2
• InChI: InChI=1S/C20H26N6O3/c1-29-11-16(27)26-8-5-15-18(22-12-21-15)20(26)6-9-25(10-7-20)19(28)17-13-3-2-4-14(13)23-24-17/h12H,2-11H2,1H3,(H,21,22)(H,23,24)
• InChIKey: ZSPOXVIRYPYVQW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(1'-{1H,4H,5H,6H-cyclopenta[c]pyrazole-3-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,4H,5H,6H-cyclopenta[c]pyrazole-3-carbonyl}-6,7-dihydro-1H-spiro[imidazo[4,5-c]pyridine-4,4'-piperidine]-5-yl)-2-methoxyethanone
• 别名: 5-(methoxyacetyl)-1'-(1,4,5,6-tetrahydrocyclopenta[c]pyrazol-3-ylcarbonyl)-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]

理论计算性质

JChem

• Acid pKa: 12.339119
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.9951023
• LogD (pH = 7.4): -0.5526527
• Log P: -0.540559
• 摩尔折射率: 107.7161 cm^3
• 极化性: 39.96795 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: -0.93
• LOG S: -2.62
• 极化表面积: 107.21 Å^2
• 可自由旋转的化学键: 3