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

• ChemBase编号: 218081
• 分子式: C18H22N2O3
• 平均质量: 314.37888
• 单一同位素质量: 314.16304257
• SMILES: N1(C(=O)[C@H]2N(C(=O)c3c1cccc3)CCC2)CC(=O)C(C)(C)C
• Canonical SMILES: O=C1[C@@H]2CCCN2C(=O)c2c(N1CC(=O)C(C)(C)C)cccc2
• InChI: InChI=1S/C18H22N2O3/c1-18(2,3)15(21)11-20-13-8-5-4-7-12(13)16(22)19-10-6-9-14(19)17(20)23/h4-5,7-8,14H,6,9-11H2,1-3H3/t14-/m0/s1
• InChIKey: KPOFTDXQVYEHQV-AWEZNQCLSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164273991
• PubChem CID: 16408061

理论计算性质

• Acid pKa: 14.697348
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.2992425
• LogD (pH = 7.4): 2.2992427
• Log P: 2.2992427
• 摩尔折射率: 86.974 cm^3
• 极化性: 33.24234 Å^3
• 极化表面积: 57.69 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