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

• ChemBase编号: 430327
• 分子式: C18H23N5O4
• 平均质量: 373.40632
• 单一同位素质量: 373.17500424
• SMILES: C12(c3c([nH]cn3)CCN1C(=O)COC)CCN(C(=O)c1ncoc1C)CC2
• Canonical SMILES: COCC(=O)N1CCc2c(C31CCN(CC3)C(=O)c1ncoc1C)nc[nH]2
• InChI: InChI=1S/C18H23N5O4/c1-12-15(21-11-27-12)17(25)22-7-4-18(5-8-22)16-13(19-10-20-16)3-6-23(18)14(24)9-26-2/h10-11H,3-9H2,1-2H3,(H,19,20)
• InChIKey: TURRKQMUZMTMJM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methoxy-1-[1'-(5-methyl-1,3-oxazole-4-carbonyl)-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'-(5-methyl-1,3-oxazole-4-carbonyl)-6,7-dihydro-1H-spiro[imidazo[4,5-c]pyridine-4,4'-piperidine]-5-yl]ethanone
• 别名: 5-(methoxyacetyl)-1'-[(5-methyl-1,3-oxazol-4-yl)carbonyl]-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: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.9296088
• LogD (pH = 7.4): -1.4871631
• Log P: -1.4750695
• 摩尔折射率: 96.9751 cm^3
• 极化性: 36.313046 Å^3
• 极化表面积: 104.56 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: -1.59
• LOG S: -1.87
• 极化表面积: 104.56 Å^2
• 可自由旋转的化学键: 3