2-({5-cyclopropanecarbonyl-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]-1'-yl}carbonyl)-6-methyl-4H-pyran-4-one

• ChemBase编号: 358239
• 分子式: C21H24N4O4
• 平均质量: 396.43966
• 单一同位素质量: 396.17975527
• SMILES: C12(N(C(=O)C3CC3)CCc3c1nc[nH]3)CCN(C(=O)c1cc(=O)cc(o1)C)CC2
• Canonical SMILES: O=c1cc(C)oc(c1)C(=O)N1CCC2(CC1)N(CCc1c2nc[nH]1)C(=O)C1CC1
• InChI: InChI=1S/C21H24N4O4/c1-13-10-15(26)11-17(29-13)20(28)24-8-5-21(6-9-24)18-16(22-12-23-18)4-7-25(21)19(27)14-2-3-14/h10-12,14H,2-9H2,1H3,(H,22,23)
• InChIKey: QJEFZBVSVABVJD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-({5-cyclopropanecarbonyl-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]-1'-yl}carbonyl)-6-methyl-4H-pyran-4-one
• IUPAC传统名: 2-({5-cyclopropanecarbonyl-6,7-dihydro-1H-spiro[imidazo[4,5-c]pyridine-4,4'-piperidine]-1'-yl}carbonyl)-6-methylpyran-4-one
• 别名: 2-{[5-(cyclopropylcarbonyl)-1,5,6,7-tetrahydro-1'H-spiro[imidazo[4,5-c]pyridine-4,4'-piperidin]-1'-yl]carbonyl}-6-methyl-4H-pyran-4-one

理论计算性质

JChem

• Acid pKa: 12.349971
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.71295863
• LogD (pH = 7.4): -0.270499
• Log P: -0.25840473
• 摩尔折射率: 108.1795 cm^3
• 极化性: 40.133392 Å^3
• 极化表面积: 95.6 Å^2
• 可自由旋转的化学键: 2
• 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: -2.92
• 极化表面积: 99.51 Å^2
• 可自由旋转的化学键: 2