4-({5-cyclobutanecarbonyl-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]-1'-yl}carbonyl)-1-methylpyrrolidin-2-one

• ChemBase编号: 717916
• 分子式: C21H29N5O3
• 平均质量: 399.48666
• 单一同位素质量: 399.22703981
• SMILES: C12(N(C(=O)C3CCC3)CCc3c1nc[nH]3)CCN(C(=O)C1CN(C(=O)C1)C)CC2
• Canonical SMILES: O=C(C1CC(=O)N(C1)C)N1CCC2(CC1)N(CCc1c2nc[nH]1)C(=O)C1CCC1
• InChI: InChI=1S/C21H29N5O3/c1-24-12-15(11-17(24)27)19(28)25-9-6-21(7-10-25)18-16(22-13-23-18)5-8-26(21)20(29)14-3-2-4-14/h13-15H,2-12H2,1H3,(H,22,23)
• InChIKey: JRAXRQALLDVUFY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.349971
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.6665505
• LogD (pH = 7.4): -1.2240903
• Log P: -1.2119961
• 摩尔折射率: 106.9611 cm^3
• 极化性: 41.054794 Å^3
• 极化表面积: 89.61 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: 4
• 质子供体: 1
• Log P: -0.4
• LOG S: -3.08
• 极化表面积: 89.61 Å^2
• 可自由旋转的化学键: 2