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]-2H-1,3-benzodioxole-5-carboxamide

• ChemBase编号: 217856
• 分子式: C27H29N5O4
• 平均质量: 487.55026
• 单一同位素质量: 487.22195443
• SMILES: c12C3(NCCc2[nH]cn1)CCN(C(=O)[C@@H](NC(=O)c1cc2c(OCO2)cc1)Cc1ccccc1)CC3
• Canonical SMILES: O=C([C@@H](NC(=O)c1ccc2c(c1)OCO2)Cc1ccccc1)N1CCC2(CC1)NCCc1c2nc[nH]1
• InChI: InChI=1S/C27H29N5O4/c33-25(19-6-7-22-23(15-19)36-17-35-22)31-21(14-18-4-2-1-3-5-18)26(34)32-12-9-27(10-13-32)24-20(8-11-30-27)28-16-29-24/h1-7,15-16,21,30H,8-14,17H2,(H,28,29)(H,31,33)/t21-/m0/s1
• InChIKey: PADAHNXVAHLPJN-NRFANRHFSA-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]-2H-1,3-benzodioxole-5-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]-2H-1,3-benzodioxole-5-carboxamide

登记号

• PubChem SID: 164273766
• PubChem CID: 16407847

理论计算性质

• Acid pKa: 12.9515
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): -1.1129049
• LogD (pH = 7.4): 0.444813
• Log P: 1.3048476
• 摩尔折射率: 133.152 cm^3
• 极化性: 51.257244 Å^3
• 极化表面积: 108.58 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