3-(2-{5-ethyl-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: 593032
• 分子式: C17H25N5O3
• 平均质量: 347.4121
• 单一同位素质量: 347.19573969
• SMILES: C12(c3c([nH]cn3)CCN1CC)CCN(C(=O)CN1C(=O)OCC1)CC2
• Canonical SMILES: CCN1CCc2c(C31CCN(CC3)C(=O)CN1CCOC1=O)nc[nH]2
• InChI: InChI=1S/C17H25N5O3/c1-2-22-6-3-13-15(19-12-18-13)17(22)4-7-20(8-5-17)14(23)11-21-9-10-25-16(21)24/h12H,2-11H2,1H3,(H,18,19)
• InChIKey: KBQADYBBKIGCEM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(2-{5-ethyl-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-ethyl-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-ethyl-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: 12.955414
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.9760501
• LogD (pH = 7.4): -1.4868892
• Log P: -0.9863528
• 摩尔折射率: 92.1963 cm^3
• 极化性: 35.355797 Å^3
• 极化表面积: 81.77 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: 5
• 质子供体: 1
• Log P: 0.13
• LOG S: -3.15
• 极化表面积: 81.77 Å^2
• 可自由旋转的化学键: 3