3,4-dimethoxy-N-[(2S)-4-(methylsulfanyl)-1-oxo-1-{1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]-1'-yl}butan-2-yl]benzamide

• ChemBase编号: 219095
• 分子式: C24H33N5O4S
• 平均质量: 487.61492
• 单一同位素质量: 487.22532556
• SMILES: c12C3(NCCc2[nH]cn1)CCN(C(=O)[C@@H](NC(=O)c1cc(c(cc1)OC)OC)CCSC)CC3
• Canonical SMILES: CSCC[C@@H](C(=O)N1CCC2(CC1)NCCc1c2nc[nH]1)NC(=O)c1ccc(c(c1)OC)OC
• InChI: InChI=1S/C24H33N5O4S/c1-32-19-5-4-16(14-20(19)33-2)22(30)28-18(7-13-34-3)23(31)29-11-8-24(9-12-29)21-17(6-10-27-24)25-15-26-21/h4-5,14-15,18,27H,6-13H2,1-3H3,(H,25,26)(H,28,30)/t18-/m0/s1
• InChIKey: MLZIFJLNQNNIPT-SFHVURJKSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164275005
• PubChem CID: 16409014

理论计算性质

• Acid pKa: 12.953297
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): -2.0563788
• LogD (pH = 7.4): -0.49866098
• Log P: 0.36137357
• 摩尔折射率: 132.7812 cm^3
• 极化性: 50.995575 Å^3
• 极化表面积: 108.58 Å^2
• 可自由旋转的化学键: 8
• 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