3,4,5-trimethoxy-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: 217602
• 分子式: C29H35N5O5
• 平均质量: 533.6187
• 单一同位素质量: 533.26381925
• SMILES: c12C3(NCCc2[nH]cn1)CCN(C(=O)[C@@H](NC(=O)c1cc(c(c(c1)OC)OC)OC)Cc1ccccc1)CC3
• Canonical SMILES: COc1cc(cc(c1OC)OC)C(=O)N[C@H](C(=O)N1CCC2(CC1)NCCc1c2nc[nH]1)Cc1ccccc1
• InChI: InChI=1S/C29H35N5O5/c1-37-23-16-20(17-24(38-2)25(23)39-3)27(35)33-22(15-19-7-5-4-6-8-19)28(36)34-13-10-29(11-14-34)26-21(9-12-32-29)30-18-31-26/h4-8,16-18,22,32H,9-15H2,1-3H3,(H,30,31)(H,33,35)/t22-/m0/s1
• InChIKey: CNPITRYIWYMFMA-QFIPXVFZSA-N

名称和登记号

名称

• IUPAC标准名: 3,4,5-trimethoxy-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: 3,4,5-trimethoxy-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: 164273512
• PubChem CID: 16407601

理论计算性质

• Acid pKa: 12.944854
• 质子受体: 7
• 质子供体: 3
• LogD (pH = 5.5): -1.2091521
• LogD (pH = 7.4): 0.34856573
• Log P: 1.2086003
• 摩尔折射率: 146.7747 cm^3
• 极化性: 56.35403 Å^3
• 极化表面积: 117.81 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: false

分子性质

产品相关信息

• 分类: Derivatives & analogs of Natural Compounds