(2S)-4-[(4-methoxyphenyl)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: 193249
• 分子式: C22H21N3O3
• 平均质量: 375.42044
• 单一同位素质量: 375.15829155
• SMILES: [C@]12(N(C(=O)N(C1=O)Cc1ccc(cc1)OC)CCc1c2[nH]c2c1cccc2)C
• Canonical SMILES: COc1ccc(cc1)CN1C(=O)N2[C@@](C1=O)(C)c1[nH]c3c(c1CC2)cccc3
• InChI: InChI=1S/C22H21N3O3/c1-22-19-17(16-5-3-4-6-18(16)23-19)11-12-25(22)21(27)24(20(22)26)13-14-7-9-15(28-2)10-8-14/h3-10,23H,11-13H2,1-2H3/t22-/m0/s1
• InChIKey: QYPPKVGWGPMKII-QFIPXVFZSA-N

名称和登记号

名称

• IUPAC标准名: (2S)-4-[(4-methoxyphenyl)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-[(4-methoxyphenyl)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: 164249159
• PubChem CID: 6574736

理论计算性质

• Acid pKa: 15.004284
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.9917805
• LogD (pH = 7.4): 2.9917805
• Log P: 2.9917805
• 摩尔折射率: 105.2601 cm^3
• 极化性: 41.481796 Å^3
• 极化表面积: 65.64 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