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

• ChemBase编号: 514320
• 分子式: C20H27N5O4
• 平均质量: 401.45948
• 单一同位素质量: 401.20630437
• SMILES: C12(c3c([nH]cn3)CCN1C(=O)COC)CCN(C(=O)c1noc(c1)CCC)CC2
• Canonical SMILES: CCCc1onc(c1)C(=O)N1CCC2(CC1)N(CCc1c2nc[nH]1)C(=O)COC
• InChI: InChI=1S/C20H27N5O4/c1-3-4-14-11-16(23-29-14)19(27)24-9-6-20(7-10-24)18-15(21-13-22-18)5-8-25(20)17(26)12-28-2/h11,13H,3-10,12H2,1-2H3,(H,21,22)
• InChIKey: HPQRMQMYRPAERZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methoxy-1-[1'-(5-propyl-1,2-oxazole-3-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-propyl-1,2-oxazole-3-carbonyl)-6,7-dihydro-1H-spiro[imidazo[4,5-c]pyridine-4,4'-piperidine]-5-yl]ethanone
• 别名: 5-(methoxyacetyl)-1'-[(5-propylisoxazol-3-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): -0.53986377
• LogD (pH = 7.4): -0.09741799
• Log P: -0.08532443
• 摩尔折射率: 106.8327 cm^3
• 极化性: 39.969078 Å^3
• 极化表面积: 104.56 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: -0.57
• LOG S: -2.94
• 极化表面积: 104.56 Å^2
• 可自由旋转的化学键: 5