3-{2-[(1S,5R)-3-(2,3-dihydro-1H-inden-2-yl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]-2-oxoethyl}-1,3-oxazolidin-2-one

• ChemBase编号: 653948
• 分子式: C21H27N3O3
• 平均质量: 369.45738
• 单一同位素质量: 369.20524174
• SMILES: N1(C(=O)CN2C(=O)OCC2)[C@H]2CN(C3Cc4c(C3)cccc4)C[C@@H](C1)CC2
• Canonical SMILES: O=C(N1C[C@H]2CC[C@@H]1CN(C2)C1Cc2c(C1)cccc2)CN1CCOC1=O
• InChI: InChI=1S/C21H27N3O3/c25-20(14-22-7-8-27-21(22)26)24-12-15-5-6-18(24)13-23(11-15)19-9-16-3-1-2-4-17(16)10-19/h1-4,15,18-19H,5-14H2/t15-,18+/m0/s1
• InChIKey: CXBUTPMCNDCJLP-MAUKXSAKSA-N

名称和登记号

名称

• IUPAC标准名: 3-{2-[(1S,5R)-3-(2,3-dihydro-1H-inden-2-yl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]-2-oxoethyl}-1,3-oxazolidin-2-one
• IUPAC传统名: 3-{2-[(1S,5R)-3-(2,3-dihydro-1H-inden-2-yl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]-2-oxoethyl}-1,3-oxazolidin-2-one
• 别名: 3-{2-[(1S*,5R*)-3-(2,3-dihydro-1H-inden-2-yl)-3,6-diazabicyclo[3.2.2]non-6-yl]-2-oxoethyl}-1,3-oxazolidin-2-one

理论计算性质

JChem

• Acid pKa: 18.338829
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -1.738394
• LogD (pH = 7.4): -0.19870055
• Log P: 1.5132184
• 摩尔折射率: 101.833 cm^3
• 极化性: 39.527504 Å^3
• 极化表面积: 53.09 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.4
• LOG S: -3.94
• 极化表面积: 53.09 Å^2
• 可自由旋转的化学键: 3