(2S)-9-(2-chlorophenyl)-4-[(3,4-dimethoxyphenyl)methyl]-2-methyl-4,7,17-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),11,13,15-tetraene-3,6-dione

• ChemBase编号: 210456
• 分子式: C30H28ClN3O4
• 平均质量: 530.01402
• 单一同位素质量: 529.17683407
• SMILES: [C@]12(c3c(C(CN1C(=O)CN(C2=O)Cc1cc(c(cc1)OC)OC)c1c(Cl)cccc1)c1c([nH]3)cccc1)C
• Canonical SMILES: COc1cc(ccc1OC)CN1CC(=O)N2[C@@](C1=O)(C)c1[nH]c3c(c1C(C2)c1ccccc1Cl)cccc3
• InChI: InChI=1S/C30H28ClN3O4/c1-30-28-27(20-9-5-7-11-23(20)32-28)21(19-8-4-6-10-22(19)31)16-34(30)26(35)17-33(29(30)36)15-18-12-13-24(37-2)25(14-18)38-3/h4-14,21,32H,15-17H2,1-3H3/t21?,30-/m0/s1
• InChIKey: ABOIRXSBFISKEZ-LOGQOBJBSA-N

名称和登记号

名称

• IUPAC标准名: (2S)-9-(2-chlorophenyl)-4-[(3,4-dimethoxyphenyl)methyl]-2-methyl-4,7,17-triazatetracyclo[8.7.0.0^2,^7.0^1^1,^1^6]heptadeca-1(10),11,13,15-tetraene-3,6-dione
• IUPAC传统名: (2S)-9-(2-chlorophenyl)-4-[(3,4-dimethoxyphenyl)methyl]-2-methyl-4,7,17-triazatetracyclo[8.7.0.0^2,^7.0^1^1,^1^6]heptadeca-1(10),11,13,15-tetraene-3,6-dione

登记号

• PubChem SID: 164266366
• PubChem CID: 16403302

理论计算性质

• Acid pKa: 14.901646
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 4.1765847
• LogD (pH = 7.4): 4.1765847
• Log P: 4.1765847
• 摩尔折射率: 145.6556 cm^3
• 极化性: 57.297752 Å^3
• 极化表面积: 74.87 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: false

分子性质

产品相关信息

• 分类: Derivatives & analogs of Natural Compounds