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

• ChemBase编号: 408739
• 分子式: C21H27N3O4
• 平均质量: 385.45678
• 单一同位素质量: 385.20015636
• SMILES: N1([C@H]2[C@@H]([C@@H](C1)c1ccc(cc1)OC)N1CCC2CC1)C(=O)CN1C(=O)OCC1
• Canonical SMILES: COc1ccc(cc1)[C@@H]1CN([C@H]2[C@@H]1N1CCC2CC1)C(=O)CN1CCOC1=O
• InChI: InChI=1S/C21H27N3O4/c1-27-16-4-2-14(3-5-16)17-12-24(18(25)13-23-10-11-28-21(23)26)19-15-6-8-22(9-7-15)20(17)19/h2-5,15,17,19-20H,6-13H2,1H3/t17-,19+,20+/m0/s1
• InChIKey: HSZVELHFVIAMTI-DFQSSKMNSA-N

名称和登记号

名称

• IUPAC标准名: 3-{2-[(2R,3R,6R)-3-(4-methoxyphenyl)-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,3R,6R)-3-(4-methoxyphenyl)-1,5-diazatricyclo[5.2.2.0^2,^6]undecan-5-yl]-2-oxoethyl}-1,3-oxazolidin-2-one
• 别名: 3-{2-[(3R*,3aR*,7aR*)-3-(4-methoxyphenyl)hexahydro-4,7-ethanopyrrolo[3,2-b]pyridin-1(2H)-yl]-2-oxoethyl}-1,3-oxazolidin-2-one

理论计算性质

JChem

• Acid pKa: 18.32949
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -1.9215257
• LogD (pH = 7.4): -0.14817576
• Log P: 0.76252997
• 摩尔折射率: 103.1256 cm^3
• 极化性: 40.375267 Å^3
• 极化表面积: 62.32 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: 0
• Log P: 1.87
• LOG S: -3.61
• 极化表面积: 62.32 Å^2
• 可自由旋转的化学键: 4