2-methoxy-1-(1'-{[3-(propan-2-yl)-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: 436477
• 分子式: C20H29N5O3
• 平均质量: 387.47596
• 单一同位素质量: 387.22703981
• SMILES: C12(c3c([nH]cn3)CCN1C(=O)COC)CCN(Cc1cc(no1)C(C)C)CC2
• Canonical SMILES: COCC(=O)N1CCc2c(C31CCN(CC3)Cc1onc(c1)C(C)C)nc[nH]2
• InChI: InChI=1S/C20H29N5O3/c1-14(2)17-10-15(28-23-17)11-24-8-5-20(6-9-24)19-16(21-13-22-19)4-7-25(20)18(26)12-27-3/h10,13-14H,4-9,11-12H2,1-3H3,(H,21,22)
• InChIKey: CNNXKBANILJGSW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.349968
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.9924076
• LogD (pH = 7.4): -0.10415118
• Log P: 0.30047062
• 摩尔折射率: 106.2713 cm^3
• 极化性: 40.420933 Å^3
• 极化表面积: 87.49 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: 0.11
• LOG S: -3.42
• 极化表面积: 87.49 Å^2
• 可自由旋转的化学键: 5