methyl (10S)-4,4-dimethyl-6,8-dioxo-1-azatetracyclo[8.8.0.02,7.011,16]octadeca-2(7),11(16),12,14-tetraene-5-carboxylate

• ChemBase编号: 182439
• 分子式: C21H23NO4
• 平均质量: 353.41162
• 单一同位素质量: 353.16270822
• SMILES: C12=C(N3[C@@H](CC2=O)c2c(CC3)cccc2)CC(C(C1=O)C(=O)OC)(C)C
• Canonical SMILES: COC(=O)C1C(=O)C2=C(CC1(C)C)N1[C@@H](CC2=O)c2ccccc2CC1
• InChI: InChI=1S/C21H23NO4/c1-21(2)11-15-17(19(24)18(21)20(25)26-3)16(23)10-14-13-7-5-4-6-12(13)8-9-22(14)15/h4-7,14,18H,8-11H2,1-3H3/t14-,18?/m0/s1
• InChIKey: KNBZHZUPWBHCEM-PIVQAISJSA-N

名称和登记号

名称

• IUPAC标准名: methyl (10S)-4,4-dimethyl-6,8-dioxo-1-azatetracyclo[8.8.0.0^2,^7.0^1^1,^1^6]octadeca-2(7),11(16),12,14-tetraene-5-carboxylate
• IUPAC传统名: methyl (10S)-4,4-dimethyl-6,8-dioxo-1-azatetracyclo[8.8.0.0^2,^7.0^1^1,^1^6]octadeca-2(7),11(16),12,14-tetraene-5-carboxylate

登记号

• PubChem SID: 164238349
• PubChem CID: 16395449

理论计算性质

• Acid pKa: 9.40814
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.1954207
• LogD (pH = 7.4): 3.2135093
• Log P: 2.984689
• 摩尔折射率: 98.5564 cm^3
• 极化性: 37.49887 Å^3
• 极化表面积: 63.68 Å^2
• 可自由旋转的化学键: 2
• 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