(8S)-2-(3-bromophenyl)-6-[(3,4,5-trimethoxyphenyl)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: 213122
• 分子式: C30H28BrN3O5
• 平均质量: 590.46442
• 单一同位素质量: 589.12123301
• SMILES: N12C(c3c(C[C@H]1C(=O)N(CC2=O)Cc1cc(c(c(c1)OC)OC)OC)c1c([nH]3)cccc1)c1cc(Br)ccc1
• Canonical SMILES: COc1c(OC)cc(cc1OC)CN1CC(=O)N2[C@H](C1=O)Cc1c(C2c2cccc(c2)Br)[nH]c2c1cccc2
• InChI: InChI=1S/C30H28BrN3O5/c1-37-24-11-17(12-25(38-2)29(24)39-3)15-33-16-26(35)34-23(30(33)36)14-21-20-9-4-5-10-22(20)32-27(21)28(34)18-7-6-8-19(31)13-18/h4-13,23,28,32H,14-16H2,1-3H3/t23-,28?/m0/s1
• InChIKey: VEYAYISOHFAWDZ-UHFKCPIBSA-N

名称和登记号

名称

• IUPAC标准名: (8S)-2-(3-bromophenyl)-6-[(3,4,5-trimethoxyphenyl)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-bromophenyl)-6-[(3,4,5-trimethoxyphenyl)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: 164269032
• PubChem CID: 16404869

理论计算性质

• Acid pKa: 15.169918
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 4.036319
• LogD (pH = 7.4): 4.036319
• Log P: 4.036319
• 摩尔折射率: 149.9397 cm^3
• 极化性: 58.82133 Å^3
• 极化表面积: 84.1 Å^2
• 可自由旋转的化学键: 6
• 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