(8S)-2,2-dimethyl-3,6,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),11,13,15-tetraene-4,7-dione

• ChemBase编号: 119685
• 分子式: C16H17N3O2
• 平均质量: 283.32508
• 单一同位素质量: 283.1320768
• SMILES: c12c(C[C@@H]3N(C1(C)C)C(=O)CNC3=O)c1c([nH]2)cccc1
• Canonical SMILES: O=C1NCC(=O)N2[C@H]1Cc1c3ccccc3[nH]c1C2(C)C
• InChI: InChI=1S/C16H17N3O2/c1-16(2)14-10(9-5-3-4-6-11(9)18-14)7-12-15(21)17-8-13(20)19(12)16/h3-6,12,18H,7-8H2,1-2H3,(H,17,21)/t12-/m0/s1
• InChIKey: MRUYFWDRTDTFGL-LBPRGKRZSA-N

名称和登记号

名称

• IUPAC标准名: (8S)-2,2-dimethyl-3,6,17-triazatetracyclo[8.7.0.0^3,^8.0^1^1,^1^6]heptadeca-1(10),11,13,15-tetraene-4,7-dione
• IUPAC传统名: (8S)-2,2-dimethyl-3,6,17-triazatetracyclo[8.7.0.0^3,^8.0^1^1,^1^6]heptadeca-1(10),11,13,15-tetraene-4,7-dione
• 别名: (S)-6,6-dimethyl-2,3,12,12a-tetrahydropyrazino[1',2':1,6]pyrido[3,4-b]indole-1,4(6H,7H)-dione

登记号

• PubChem SID: 162108086
• PubChem CID: 905937

理论计算性质

• Acid pKa: 11.619215
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 0.705342
• LogD (pH = 7.4): 0.7053191
• Log P: 0.7053423
• 摩尔折射率: 78.1922 cm^3
• 极化性: 31.213251 Å^3
• 极化表面积: 65.2 Å^2
• 可自由旋转的化学键: 0
• 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