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

• ChemBase编号: 792016
• 分子式: C19H25N5O3
• 平均质量: 371.4335
• 单一同位素质量: 371.19573969
• SMILES: C12(N(C(=O)C3CC3)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)C1CC1
• InChI: InChI=1S/C19H25N5O3/c25-15-9-13(10-20-15)17(26)23-7-4-19(5-8-23)16-14(21-11-22-16)3-6-24(19)18(27)12-1-2-12/h11-13H,1-10H2,(H,20,25)(H,21,22)
• InChIKey: CRMCNNRFNPRCPA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-({5-cyclopropanecarbonyl-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-cyclopropanecarbonyl-6,7-dihydro-1H-spiro[imidazo[4,5-c]pyridine-4,4'-piperidine]-1'-yl}carbonyl)pyrrolidin-2-one
• 别名: 4-{[5-(cyclopropylcarbonyl)-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): -2.3347945
• LogD (pH = 7.4): -1.8923352
• Log P: -1.8802408
• 摩尔折射率: 97.4634 cm^3
• 极化性: 37.391945 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: -2.02
• LOG S: -1.49
• 极化表面积: 98.4 Å^2
• 可自由旋转的化学键: 2