(5S,7S)-9-(3,3-dimethyl-2-oxobutyl)-5-hydroxy-3,9-diazatricyclo[8.4.0.03,7]tetradeca-1(10),11,13-triene-2,8-dione

• ChemBase编号: 218683
• 分子式: C18H22N2O4
• 平均质量: 330.37828
• 单一同位素质量: 330.15795719
• SMILES: N1(C(=O)[C@H]2N(C(=O)c3c1cccc3)C[C@H](C2)O)CC(=O)C(C)(C)C
• Canonical SMILES: O[C@H]1C[C@@H]2N(C1)C(=O)c1c(N(C2=O)CC(=O)C(C)(C)C)cccc1
• InChI: InChI=1S/C18H22N2O4/c1-18(2,3)15(22)10-20-13-7-5-4-6-12(13)16(23)19-9-11(21)8-14(19)17(20)24/h4-7,11,14,21H,8-10H2,1-3H3/t11-,14-/m0/s1
• InChIKey: WOIOFUUDTUJDGP-FZMZJTMJSA-N

名称和登记号

名称

• IUPAC标准名: (5S,7S)-9-(3,3-dimethyl-2-oxobutyl)-5-hydroxy-3,9-diazatricyclo[8.4.0.0^3,^7]tetradeca-1(10),11,13-triene-2,8-dione
• IUPAC传统名: (5S,7S)-9-(3,3-dimethyl-2-oxobutyl)-5-hydroxy-3,9-diazatricyclo[8.4.0.0^3,^7]tetradeca-1(10),11,13-triene-2,8-dione

登记号

• PubChem SID: 164274593
• PubChem CID: 16408635

理论计算性质

• Acid pKa: 13.734103
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.1515449
• LogD (pH = 7.4): 1.1515449
• Log P: 1.151545
• 摩尔折射率: 88.2919 cm^3
• 极化性: 33.889854 Å^3
• 极化表面积: 77.92 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

分子性质

产品相关信息

• 分类: Derivatives & analogs of Natural Compounds