1-methyl-1'-[2-(2-oxo-1,3-oxazolidin-3-yl)acetyl]-1,2-dihydrospiro[indole-3,3'-piperidine]-2-one

• ChemBase编号: 703106
• 分子式: C18H21N3O4
• 平均质量: 343.37704
• 单一同位素质量: 343.15320617
• SMILES: C12(C(=O)N(c3c1cccc3)C)CN(C(=O)CN1C(=O)OCC1)CCC2
• Canonical SMILES: O=C(N1CCCC2(C1)c1ccccc1N(C2=O)C)CN1CCOC1=O
• InChI: InChI=1S/C18H21N3O4/c1-19-14-6-3-2-5-13(14)18(16(19)23)7-4-8-21(12-18)15(22)11-20-9-10-25-17(20)24/h2-3,5-6H,4,7-12H2,1H3
• InChIKey: IMOCXZYHDHNBCV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-methyl-1'-[2-(2-oxo-1,3-oxazolidin-3-yl)acetyl]-1,2-dihydrospiro[indole-3,3'-piperidine]-2-one
• IUPAC传统名: 1-methyl-1'-[2-(2-oxo-1,3-oxazolidin-3-yl)acetyl]spiro[indole-3,3'-piperidine]-2-one
• 别名: 1-methyl-1'-[(2-oxo-1,3-oxazolidin-3-yl)acetyl]spiro[indole-3,3'-piperidin]-2(1H)-one

理论计算性质

JChem

• Acid pKa: 18.374796
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.22718135
• LogD (pH = 7.4): 0.22718135
• Log P: 0.22718135
• 摩尔折射率: 89.7732 cm^3
• 极化性: 34.603214 Å^3
• 极化表面积: 70.16 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.24
• LOG S: -2.76
• 极化表面积: 70.16 Å^2
• 可自由旋转的化学键: 2