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

• ChemBase编号: 522777
• 分子式: C19H25N5O4
• 平均质量: 387.4329
• 单一同位素质量: 387.19065431
• SMILES: C12(c3c([nH]cn3)CCN1C(=O)COC)CCN(C(=O)c1noc(c1)CC)CC2
• Canonical SMILES: COCC(=O)N1CCc2c(C31CCN(CC3)C(=O)c1noc(c1)CC)nc[nH]2
• InChI: InChI=1S/C19H25N5O4/c1-3-13-10-15(22-28-13)18(26)23-8-5-19(6-9-23)17-14(20-12-21-17)4-7-24(19)16(25)11-27-2/h10,12H,3-9,11H2,1-2H3,(H,20,21)
• InChIKey: ZNPACQFQPYROCO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[1'-(5-ethyl-1,2-oxazole-3-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'-(5-ethyl-1,2-oxazole-3-carbonyl)-6,7-dihydro-1H-spiro[imidazo[4,5-c]pyridine-4,4'-piperidine]-5-yl]-2-methoxyethanone
• 别名: 1'-[(5-ethylisoxazol-3-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): -0.98443246
• LogD (pH = 7.4): -0.54198664
• Log P: -0.5298931
• 摩尔折射率: 102.2317 cm^3
• 极化性: 38.14152 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: -1.1
• LOG S: -2.39
• 极化表面积: 104.56 Å^2
• 可自由旋转的化学键: 4