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

• ChemBase编号: 724086
• 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)[C@H]1NC(=O)CC1)CC2
• Canonical SMILES: O=C1CC[C@H](N1)C(=O)N1CCC2(CC1)N(CCc1c2nc[nH]1)C(=O)C1CC1
• InChI: InChI=1S/C19H25N5O3/c25-15-4-3-14(22-15)18(27)23-9-6-19(7-10-23)16-13(20-11-21-16)5-8-24(19)17(26)12-1-2-12/h11-12,14H,1-10H2,(H,20,21)(H,22,25)/t14-/m0/s1
• InChIKey: XDJOHTLAYRJPLD-AWEZNQCLSA-N

名称和登记号

名称

• IUPAC标准名: (5S)-5-({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: (5S)-5-({5-cyclopropanecarbonyl-6,7-dihydro-1H-spiro[imidazo[4,5-c]pyridine-4,4'-piperidine]-1'-yl}carbonyl)pyrrolidin-2-one
• 别名: (5S)-5-{[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: 11.109151
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -2.0235083
• LogD (pH = 7.4): -1.5811204
• Log P: -1.5689532
• 摩尔折射率: 97.2074 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: -2.29
• LOG S: -1.26
• 极化表面积: 98.4 Å^2
• 可自由旋转的化学键: 2