2-methoxy-1-{1'-[2-(4-methyl-1,2,5-oxadiazol-3-yl)acetyl]-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]-5-yl}ethan-1-one

• ChemBase编号: 792324
• 分子式: C18H24N6O4
• 平均质量: 388.42096
• 单一同位素质量: 388.18590328
• SMILES: C12(c3c([nH]cn3)CCN1C(=O)COC)CCN(C(=O)Cc1nonc1C)CC2
• Canonical SMILES: COCC(=O)N1CCc2c(C31CCN(CC3)C(=O)Cc1nonc1C)nc[nH]2
• InChI: InChI=1S/C18H24N6O4/c1-12-14(22-28-21-12)9-15(25)23-7-4-18(5-8-23)17-13(19-11-20-17)3-6-24(18)16(26)10-27-2/h11H,3-10H2,1-2H3,(H,19,20)
• InChIKey: ZSMNTDDKVDDFEX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methoxy-1-{1'-[2-(4-methyl-1,2,5-oxadiazol-3-yl)acetyl]-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]-5-yl}ethan-1-one
• IUPAC传统名: 2-methoxy-1-{1'-[2-(4-methyl-1,2,5-oxadiazol-3-yl)acetyl]-6,7-dihydro-1H-spiro[imidazo[4,5-c]pyridine-4,4'-piperidine]-5-yl}ethanone
• 别名: 5-(methoxyacetyl)-1'-[(4-methyl-1,2,5-oxadiazol-3-yl)acetyl]-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]

理论计算性质

JChem

• Acid pKa: 12.349955
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -2.3706808
• LogD (pH = 7.4): -1.9282349
• Log P: -1.9161414
• 摩尔折射率: 100.1295 cm^3
• 极化性: 37.514843 Å^3
• 极化表面积: 117.45 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 1
• Log P: -0.96
• LOG S: -2.52
• 极化表面积: 117.45 Å^2
• 可自由旋转的化学键: 4