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

• ChemBase编号: 203546
• 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)c1c(C)cccc1)CCc1c2[nH]c2c1cc(cc2)OC)C
• Canonical SMILES: COc1ccc2c(c1)c1CCN3[C@](c1[nH]2)(C)C(=O)N(C3=O)c1ccccc1C
• InChI: InChI=1S/C22H21N3O3/c1-13-6-4-5-7-18(13)25-20(26)22(2)19-15(10-11-24(22)21(25)27)16-12-14(28-3)8-9-17(16)23-19/h4-9,12,23H,10-11H2,1-3H3/t22-/m0/s1
• InChIKey: VMHDHLKSIKOFIO-QFIPXVFZSA-N

名称和登记号

名称

• IUPAC标准名: (2S)-12-methoxy-2-methyl-4-(2-methylphenyl)-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)-12-methoxy-2-methyl-4-(2-methylphenyl)-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: 164259456
• PubChem CID: 7091492

理论计算性质

• Acid pKa: 15.332802
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.438687
• LogD (pH = 7.4): 3.438687
• Log P: 3.438687
• 摩尔折射率: 105.4663 cm^3
• 极化性: 41.388527 Å^3
• 极化表面积: 65.64 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