3-{2-[5-(2-methylpropyl)-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: 571090
• 分子式: C19H29N5O3
• 平均质量: 375.46526
• 单一同位素质量: 375.22703981
• SMILES: C12(c3c([nH]cn3)CCN1CC(C)C)CCN(C(=O)CN1C(=O)OCC1)CC2
• Canonical SMILES: CC(CN1CCc2c(C31CCN(CC3)C(=O)CN1CCOC1=O)nc[nH]2)C
• InChI: InChI=1S/C19H29N5O3/c1-14(2)11-24-6-3-15-17(21-13-20-15)19(24)4-7-22(8-5-19)16(25)12-23-9-10-27-18(23)26/h13-14H,3-12H2,1-2H3,(H,20,21)
• InChIKey: WZGAQNCKEUKNRR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{2-[5-(2-methylpropyl)-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-methylpropyl)-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-isobutyl-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): -2.6527925
• LogD (pH = 7.4): -1.0835923
• Log P: -0.098857574
• 摩尔折射率: 101.1919 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: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.01
• LOG S: -2.8
• 极化表面积: 81.77 Å^2
• 可自由旋转的化学键: 4