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

• ChemBase编号: 766971
• 分子式: C20H25N3O4
• 平均质量: 371.4302
• 单一同位素质量: 371.1845063
• SMILES: N1([C@H]2[C@@H]([C@@H](C1)c1cc(O)ccc1)N1CCC2CC1)C(=O)CN1C(=O)OCC1
• Canonical SMILES: Oc1cccc(c1)[C@@H]1CN([C@H]2[C@@H]1N1CCC2CC1)C(=O)CN1CCOC1=O
• InChI: InChI=1S/C20H25N3O4/c24-15-3-1-2-14(10-15)16-11-23(17(25)12-22-8-9-27-20(22)26)18-13-4-6-21(7-5-13)19(16)18/h1-3,10,13,16,18-19,24H,4-9,11-12H2/t16-,18+,19+/m0/s1
• InChIKey: OAPLNBYNBCNCMV-QXAKKESOSA-N

名称和登记号

名称

• IUPAC标准名: 3-{2-[(2R,3R,6R)-3-(3-hydroxyphenyl)-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-(3-hydroxyphenyl)-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-(3-hydroxyphenyl)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: 9.463997
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.8874924
• LogD (pH = 7.4): -0.12334623
• Log P: 0.4388263
• 摩尔折射率: 98.6433 cm^3
• 极化性: 38.47042 Å^3
• 极化表面积: 73.32 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: 5
• 质子供体: 1
• Log P: 1.21
• LOG S: -2.36
• 极化表面积: 73.32 Å^2
• 可自由旋转的化学键: 3