(2S)-4-[(3,4-dimethoxyphenyl)methyl]-2-methyl-4,6,16-triazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),10,12,14-tetraene-3,5-dione

• ChemBase编号: 193219
• 分子式: C23H23N3O4
• 平均质量: 405.44642
• 单一同位素质量: 405.16885623
• SMILES: [C@]12(N(C(=O)N(C1=O)Cc1cc(c(cc1)OC)OC)CCc1c2[nH]c2c1cccc2)C
• Canonical SMILES: COc1cc(ccc1OC)CN1C(=O)N2[C@@](C1=O)(C)c1[nH]c3c(c1CC2)cccc3
• InChI: InChI=1S/C23H23N3O4/c1-23-20-16(15-6-4-5-7-17(15)24-20)10-11-26(23)22(28)25(21(23)27)13-14-8-9-18(29-2)19(12-14)30-3/h4-9,12,24H,10-11,13H2,1-3H3/t23-/m0/s1
• InChIKey: BRINNUCUUWKXPO-QHCPKHFHSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164249129
• PubChem CID: 6574727

理论计算性质

• Acid pKa: 15.004284
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.834109
• LogD (pH = 7.4): 2.834109
• Log P: 2.834109
• 摩尔折射率: 111.7233 cm^3
• 极化性: 43.99922 Å^3
• 极化表面积: 74.87 Å^2
• 可自由旋转的化学键: 4
• 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