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

• ChemBase编号: 603933
• 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)C1CC(=O)NC1)CC2
• Canonical SMILES: O=C1NCC(C1)C(=O)N1CCC2(CC1)N(CCc1c2nc[nH]1)C(=O)C1CCC1
• InChI: InChI=1S/C20H27N5O3/c26-16-10-14(11-21-16)18(27)24-8-5-20(6-9-24)17-15(22-12-23-17)4-7-25(20)19(28)13-2-1-3-13/h12-14H,1-11H2,(H,21,26)(H,22,23)
• InChIKey: PBWOGRJVYMFOFK-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)pyrrolidin-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)pyrrolidin-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}pyrrolidin-2-one

理论计算性质

JChem

• Acid pKa: 12.337658
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.8902264
• LogD (pH = 7.4): -1.4477665
• Log P: -1.4356722
• 摩尔折射率: 102.0644 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: -1.45
• LOG S: -2.08
• 极化表面积: 98.4 Å^2
• 可自由旋转的化学键: 2