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

• ChemBase编号: 659283
• 分子式: C20H27N5O3
• 平均质量: 385.46008
• 单一同位素质量: 385.21138975
• SMILES: C12(N(C(=O)C3CCC3)CCc3c1nc[nH]3)CCN(C(=O)[C@H]1NC(=O)CC1)CC2
• Canonical SMILES: O=C1CC[C@H](N1)C(=O)N1CCC2(CC1)N(CCc1c2nc[nH]1)C(=O)C1CCC1
• InChI: InChI=1S/C20H27N5O3/c26-16-5-4-15(23-16)19(28)24-10-7-20(8-11-24)17-14(21-12-22-17)6-9-25(20)18(27)13-2-1-3-13/h12-13,15H,1-11H2,(H,21,22)(H,23,26)/t15-/m0/s1
• InChIKey: MTYRFFNJDRLAPY-HNNXBMFYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.109151
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.5789402
• LogD (pH = 7.4): -1.1365517
• Log P: -1.1243845
• 摩尔折射率: 101.8084 cm^3
• 极化性: 39.222763 Å^3
• 极化表面积: 98.4 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: 2
• Log P: -1.73
• LOG S: -1.84
• 极化表面积: 98.4 Å^2
• 可自由旋转的化学键: 2