N-[(2S)-1-oxo-3-phenyl-1-{1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]-1'-yl}propan-2-yl]furan-2-carboxamide

• ChemBase编号: 218353
• 分子式: C24H27N5O3
• 平均质量: 433.50288
• 单一同位素质量: 433.21138975
• SMILES: c12C3(NCCc2[nH]cn1)CCN(C(=O)[C@@H](NC(=O)c1occc1)Cc1ccccc1)CC3
• Canonical SMILES: O=C([C@@H](NC(=O)c1ccco1)Cc1ccccc1)N1CCC2(CC1)NCCc1c2nc[nH]1
• InChI: InChI=1S/C24H27N5O3/c30-22(20-7-4-14-32-20)28-19(15-17-5-2-1-3-6-17)23(31)29-12-9-24(10-13-29)21-18(8-11-27-24)25-16-26-21/h1-7,14,16,19,27H,8-13,15H2,(H,25,26)(H,28,30)/t19-/m0/s1
• InChIKey: CVFOSZGCGDKQLF-IBGZPJMESA-N

名称和登记号

名称

• IUPAC标准名: N-[(2S)-1-oxo-3-phenyl-1-{1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]-1'-yl}propan-2-yl]furan-2-carboxamide
• IUPAC传统名: N-[(2S)-1-oxo-3-phenyl-1-{1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]-1'-yl}propan-2-yl]furan-2-carboxamide

登记号

• PubChem SID: 164274263
• PubChem CID: 16408322

理论计算性质

• Acid pKa: 12.927806
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): -1.6758916
• LogD (pH = 7.4): -0.118173845
• Log P: 0.74186075
• 摩尔折射率: 119.776 cm^3
• 极化性: 45.664326 Å^3
• 极化表面积: 103.26 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

分子性质

产品相关信息

• 分类: Derivatives & analogs of Natural Compounds