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

• ChemBase编号: 200020
• 分子式: C22H21N3O3
• 平均质量: 375.42044
• 单一同位素质量: 375.15829155
• SMILES: N12C(c3c(C[C@H]1C(=O)N(CC2=O)C)c1c([nH]3)cccc1)c1cc(OC)ccc1
• Canonical SMILES: COc1cccc(c1)C1N2C(=O)CN(C(=O)[C@@H]2Cc2c1[nH]c1c2cccc1)C
• InChI: InChI=1S/C22H21N3O3/c1-24-12-19(26)25-18(22(24)27)11-16-15-8-3-4-9-17(15)23-20(16)21(25)13-6-5-7-14(10-13)28-2/h3-10,18,21,23H,11-12H2,1-2H3/t18-,21?/m0/s1
• InChIKey: WYWKIYRMFFRQSA-YMXDCFFPSA-N

名称和登记号

名称

• IUPAC标准名: (8S)-2-(3-methoxyphenyl)-6-methyl-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-(3-methoxyphenyl)-6-methyl-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

登记号

• PubChem SID: 164255930
• PubChem CID: 16399537

理论计算性质

• Acid pKa: 15.169921
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.8584356
• LogD (pH = 7.4): 1.8584356
• Log P: 1.8584356
• 摩尔折射率: 104.7779 cm^3
• 极化性: 41.481247 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