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

• ChemBase编号: 380629
• 分子式: C18H25N5O4
• 平均质量: 375.4222
• 单一同位素质量: 375.19065431
• SMILES: C12(c3c([nH]cn3)CCN1C(=O)CC)CCN(C(=O)CN1C(=O)OCC1)CC2
• Canonical SMILES: CCC(=O)N1CCc2c(C31CCN(CC3)C(=O)CN1CCOC1=O)nc[nH]2
• InChI: InChI=1S/C18H25N5O4/c1-2-14(24)23-6-3-13-16(20-12-19-13)18(23)4-7-21(8-5-18)15(25)11-22-9-10-27-17(22)26/h12H,2-11H2,1H3,(H,19,20)
• InChIKey: MUVIHUHSQMPZSQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.349973
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.8702855
• LogD (pH = 7.4): -1.427825
• Log P: -1.4157306
• 摩尔折射率: 96.3458 cm^3
• 极化性: 37.011143 Å^3
• 极化表面积: 98.84 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: -0.32
• LOG S: -2.97
• 极化表面积: 98.84 Å^2
• 可自由旋转的化学键: 3