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]benzamide

• ChemBase编号: 218811
• 分子式: C26H29N5O2
• 平均质量: 443.54076
• 单一同位素质量: 443.23212519
• SMILES: c12C3(NCCc2[nH]cn1)CCN(C(=O)[C@@H](NC(=O)c1ccccc1)Cc1ccccc1)CC3
• Canonical SMILES: O=C([C@@H](NC(=O)c1ccccc1)Cc1ccccc1)N1CCC2(CC1)NCCc1c2nc[nH]1
• InChI: InChI=1S/C26H29N5O2/c32-24(20-9-5-2-6-10-20)30-22(17-19-7-3-1-4-8-19)25(33)31-15-12-26(13-16-31)23-21(11-14-29-26)27-18-28-23/h1-10,18,22,29H,11-17H2,(H,27,28)(H,30,32)/t22-/m0/s1
• InChIKey: NICGCBKJLRXPIT-QFIPXVFZSA-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]benzamide
• 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]benzamide

登记号

• PubChem SID: 164274721
• PubChem CID: 16408758

理论计算性质

• Acid pKa: 12.9565735
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): -0.73613834
• LogD (pH = 7.4): 0.8215795
• Log P: 1.681614
• 摩尔折射率: 127.3851 cm^3
• 极化性: 48.77388 Å^3
• 极化表面积: 90.12 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