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

• ChemBase编号: 412095
• 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)c1c(onc1CC)C)CC2
• Canonical SMILES: COCC(=O)N1CCc2c(C31CCN(CC3)C(=O)c1c(C)onc1CC)nc[nH]2
• InChI: InChI=1S/C20H27N5O4/c1-4-14-17(13(2)29-23-14)19(27)24-9-6-20(7-10-24)18-15(21-12-22-18)5-8-25(20)16(26)11-28-3/h12H,4-11H2,1-3H3,(H,21,22)
• InChIKey: BNKOOIIOEVRINS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[1'-(3-ethyl-5-methyl-1,2-oxazole-4-carbonyl)-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]-5-yl]-2-methoxyethan-1-one
• IUPAC传统名: 1-[1'-(3-ethyl-5-methyl-1,2-oxazole-4-carbonyl)-6,7-dihydro-1H-spiro[imidazo[4,5-c]pyridine-4,4'-piperidine]-5-yl]-2-methoxyethanone
• 别名: 1'-[(3-ethyl-5-methylisoxazol-4-yl)carbonyl]-5-(methoxyacetyl)-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): -1.060906
• LogD (pH = 7.4): -0.61845344
• Log P: -0.6063598
• 摩尔折射率: 107.2981 cm^3
• 极化性: 39.889908 Å^3
• 极化表面积: 104.56 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: 6
• 质子供体: 1
• Log P: -0.64
• LOG S: -2.88
• 极化表面积: 104.56 Å^2
• 可自由旋转的化学键: 4