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

• ChemBase编号: 670099
• 分子式: C18H25N5O3
• 平均质量: 359.4228
• 单一同位素质量: 359.19573969
• SMILES: C12(c3c([nH]cn3)CCN1C(=O)COC)CCN(Cc1onc(c1)C)CC2
• Canonical SMILES: COCC(=O)N1CCc2c(C31CCN(CC3)Cc1onc(c1)C)nc[nH]2
• InChI: InChI=1S/C18H25N5O3/c1-13-9-14(26-21-13)10-22-7-4-18(5-8-22)17-15(19-12-20-17)3-6-23(18)16(24)11-25-2/h9,12H,3-8,10-11H2,1-2H3,(H,19,20)
• InChIKey: KNKUBOHKDDVYRD-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.349969
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -3.2634568
• LogD (pH = 7.4): -1.3691249
• Log P: -0.9430515
• 摩尔折射率: 97.0699 cm^3
• 极化性: 36.75482 Å^3
• 极化表面积: 87.49 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: -0.77
• LOG S: -2.47
• 极化表面积: 87.49 Å^2
• 可自由旋转的化学键: 4