3-{2-[(2R,3S,6R)-3-(4-methylphenyl)-1,5-diazatricyclo[5.2.2.02,6]undecan-5-yl]-2-oxoethyl}-1,3-oxazolidin-2-one

• ChemBase编号: 535166
• 分子式: C21H27N3O3
• 平均质量: 369.45738
• 单一同位素质量: 369.20524174
• SMILES: N1([C@H]2[C@@H]([C@H](C1)c1ccc(cc1)C)N1CCC2CC1)C(=O)CN1C(=O)OCC1
• Canonical SMILES: Cc1ccc(cc1)[C@H]1CN([C@H]2[C@@H]1N1CCC2CC1)C(=O)CN1CCOC1=O
• InChI: InChI=1S/C21H27N3O3/c1-14-2-4-15(5-3-14)17-12-24(18(25)13-23-10-11-27-21(23)26)19-16-6-8-22(9-7-16)20(17)19/h2-5,16-17,19-20H,6-13H2,1H3/t17-,19-,20-/m1/s1
• InChIKey: KABVFEGICPZORF-MISYRCLQSA-N

名称和登记号

名称

• IUPAC标准名: 3-{2-[(2R,3S,6R)-3-(4-methylphenyl)-1,5-diazatricyclo[5.2.2.0^2,^6]undecan-5-yl]-2-oxoethyl}-1,3-oxazolidin-2-one
• IUPAC传统名: 3-{2-[(2R,3S,6R)-3-(4-methylphenyl)-1,5-diazatricyclo[5.2.2.0^2,^6]undecan-5-yl]-2-oxoethyl}-1,3-oxazolidin-2-one
• 别名: 3-{2-[(2R*,3S*,6R*)-3-(4-methylphenyl)-1,5-diazatricyclo[5.2.2.0~2,6~]undec-5-yl]-2-oxoethyl}-1,3-oxazolidin-2-one

理论计算性质

JChem

• Acid pKa: 18.32949
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -1.401752
• LogD (pH = 7.4): 0.35694835
• Log P: 1.4336226
• 摩尔折射率: 101.7036 cm^3
• 极化性: 39.604065 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: 2.41
• LOG S: -3.95
• 极化表面积: 53.09 Å^2
• 可自由旋转的化学键: 3