3-(2-{5-butyl-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: 629749
• 分子式: C19H29N5O3
• 平均质量: 375.46526
• 单一同位素质量: 375.22703981
• SMILES: C12(c3c([nH]cn3)CCN1CCCC)CCN(C(=O)CN1C(=O)OCC1)CC2
• Canonical SMILES: CCCCN1CCc2c(C31CCN(CC3)C(=O)CN1CCOC1=O)nc[nH]2
• InChI: InChI=1S/C19H29N5O3/c1-2-3-7-24-8-4-15-17(21-14-20-15)19(24)5-9-22(10-6-19)16(25)13-23-11-12-27-18(23)26/h14H,2-13H2,1H3,(H,20,21)
• InChIKey: XVYCXEWHKKYUME-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(2-{5-butyl-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-butyl-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-butyl-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: 12.955416
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.455898
• LogD (pH = 7.4): -0.8893643
• Log P: -0.019261738
• 摩尔折射率: 101.3213 cm^3
• 极化性: 39.02069 Å^3
• 极化表面积: 81.77 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: 5
• 质子供体: 1
• Log P: 1.2
• LOG S: -2.96
• 极化表面积: 81.77 Å^2
• 可自由旋转的化学键: 5