3-{2-[5-(2-methoxyacetyl)-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]-1'-yl]-2-oxoethyl}-1,3-oxazolidin-2-one

• ChemBase编号: 646262
• 分子式: C18H25N5O5
• 平均质量: 391.4216
• 单一同位素质量: 391.18556893
• SMILES: C12(c3c([nH]cn3)CCN1C(=O)COC)CCN(C(=O)CN1C(=O)OCC1)CC2
• Canonical SMILES: COCC(=O)N1CCc2c(C31CCN(CC3)C(=O)CN1CCOC1=O)nc[nH]2
• InChI: InChI=1S/C18H25N5O5/c1-27-11-15(25)23-5-2-13-16(20-12-19-13)18(23)3-6-21(7-4-18)14(24)10-22-8-9-28-17(22)26/h12H,2-11H2,1H3,(H,19,20)
• InChIKey: XIQBPWUPLCWJKC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{2-[5-(2-methoxyacetyl)-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]-1'-yl]-2-oxoethyl}-1,3-oxazolidin-2-one
• IUPAC传统名: 3-{2-[5-(2-methoxyacetyl)-6,7-dihydro-1H-spiro[imidazo[4,5-c]pyridine-4,4'-piperidine]-1'-yl]-2-oxoethyl}-1,3-oxazolidin-2-one
• 别名: 3-{2-[5-(methoxyacetyl)-1,5,6,7-tetrahydro-1'H-spiro[imidazo[4,5-c]pyridine-4,4'-piperidin]-1'-yl]-2-oxoethyl}-1,3-oxazolidin-2-one

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): -2.7449274
• LogD (pH = 7.4): -2.3024814
• Log P: -2.2903879
• 摩尔折射率: 98.1723 cm^3
• 极化性: 37.753998 Å^3
• 极化表面积: 108.07 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: -0.96
• LOG S: -2.54
• 极化表面积: 108.07 Å^2
• 可自由旋转的化学键: 4