1-[1'-(dimethyl-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: 760680
• 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)c1c(onc1C)C)CC2
• Canonical SMILES: COCC(=O)N1CCc2c(C31CCN(CC3)C(=O)c1c(C)noc1C)nc[nH]2
• InChI: InChI=1S/C19H25N5O4/c1-12-16(13(2)28-22-12)18(26)23-8-5-19(6-9-23)17-14(20-11-21-17)4-7-24(19)15(25)10-27-3/h11H,4-10H2,1-3H3,(H,20,21)
• InChIKey: RETSHMMUSYYNOZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[1'-(dimethyl-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'-(dimethyl-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'-[(3,5-dimethylisoxazol-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): -1.7614442
• LogD (pH = 7.4): -1.3189893
• Log P: -1.3068956
• 摩尔折射率: 102.6712 cm^3
• 极化性: 38.062935 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: -1.17
• LOG S: -2.33
• 极化表面积: 104.56 Å^2
• 可自由旋转的化学键: 3