3-(2-{2,3-dihydrospiro[indene-1,4'-piperidine]-1'-yl}-2-oxoethyl)-1,3-oxazolidin-2-one

• ChemBase编号: 487322
• 分子式: C18H22N2O3
• 平均质量: 314.37888
• 单一同位素质量: 314.16304257
• SMILES: C1(=O)N(CC(=O)N2CCC3(c4c(CC3)cccc4)CC2)CCO1
• Canonical SMILES: O=C(N1CCC2(CC1)CCc1c2cccc1)CN1CCOC1=O
• InChI: InChI=1S/C18H22N2O3/c21-16(13-20-11-12-23-17(20)22)19-9-7-18(8-10-19)6-5-14-3-1-2-4-15(14)18/h1-4H,5-13H2
• InChIKey: XAKWIMNJVGXSAB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(2-{2,3-dihydrospiro[indene-1,4'-piperidine]-1'-yl}-2-oxoethyl)-1,3-oxazolidin-2-one
• IUPAC传统名: 3-(2-{2,3-dihydrospiro[indene-1,4'-piperidine]-1'-yl}-2-oxoethyl)-1,3-oxazolidin-2-one
• 别名: 3-[2-(2,3-dihydro-1'H-spiro[indene-1,4'-piperidin]-1'-yl)-2-oxoethyl]-1,3-oxazolidin-2-one

理论计算性质

JChem

• Acid pKa: 18.388014
• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 1.6041546
• LogD (pH = 7.4): 1.6041546
• Log P: 1.6041546
• 摩尔折射率: 86.1138 cm^3
• 极化性: 33.284027 Å^3
• 极化表面积: 49.85 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: 3
• 质子供体: 0
• Log P: 2.66
• LOG S: -3.76
• 极化表面积: 49.85 Å^2
• 可自由旋转的化学键: 2