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

• ChemBase编号: 547159
• 分子式: C18H27N5O3
• 平均质量: 361.43868
• 单一同位素质量: 361.21138975
• SMILES: C12(c3c([nH]cn3)CCN1CCC)CCN(C(=O)CN1C(=O)OCC1)CC2
• Canonical SMILES: CCCN1CCc2c(C31CCN(CC3)C(=O)CN1CCOC1=O)nc[nH]2
• InChI: InChI=1S/C18H27N5O3/c1-2-6-23-7-3-14-16(20-13-19-14)18(23)4-8-21(9-5-18)15(24)12-22-10-11-26-17(22)25/h13H,2-12H2,1H3,(H,19,20)
• InChIKey: JIFICMQOEOVKDH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(2-oxo-2-{5-propyl-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-propyl-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-propyl-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: 12.955414
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.7378688
• LogD (pH = 7.4): -1.1879843
• Log P: -0.4638304
• 摩尔折射率: 96.7203 cm^3
• 极化性: 37.18764 Å^3
• 极化表面积: 81.77 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: 5
• 质子供体: 1
• Log P: 0.67
• LOG S: -2.41
• 极化表面积: 81.77 Å^2
• 可自由旋转的化学键: 4