methyl 2-[(2S)-2-methyl-3,5-dioxo-4,6,16-triazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),10,12,14-tetraen-4-yl]acetate

• ChemBase编号: 193304
• 分子式: C17H17N3O4
• 平均质量: 327.33458
• 单一同位素质量: 327.12190604
• SMILES: [C@]12(N(C(=O)N(C1=O)CC(=O)OC)CCc1c2[nH]c2c1cccc2)C
• Canonical SMILES: COC(=O)CN1C(=O)N2[C@@](C1=O)(C)c1[nH]c3c(c1CC2)cccc3
• InChI: InChI=1S/C17H17N3O4/c1-17-14-11(10-5-3-4-6-12(10)18-14)7-8-20(17)16(23)19(15(17)22)9-13(21)24-2/h3-6,18H,7-9H2,1-2H3/t17-/m0/s1
• InChIKey: UNCLXJBPCRNKKB-KRWDZBQOSA-N

名称和登记号

名称

• IUPAC标准名: methyl 2-[(2S)-2-methyl-3,5-dioxo-4,6,16-triazatetracyclo[7.7.0.0^2,^6.0^1^0,^1^5]hexadeca-1(9),10,12,14-tetraen-4-yl]acetate
• IUPAC传统名: methyl 2-[(2S)-2-methyl-3,5-dioxo-4,6,16-triazatetracyclo[7.7.0.0^2,^6.0^1^0,^1^5]hexadeca-1(9),10,12,14-tetraen-4-yl]acetate

登记号

• PubChem SID: 164249214
• PubChem CID: 6574750

理论计算性质

• Acid pKa: 15.004283
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.0488559
• LogD (pH = 7.4): 1.0488559
• Log P: 1.0488559
• 摩尔折射率: 85.038 cm^3
• 极化性: 33.840034 Å^3
• 极化表面积: 82.71 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