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

• ChemBase编号: 208610
• 分子式: C30H28BrN3O2
• 平均质量: 542.46622
• 单一同位素质量: 541.13648915
• SMILES: [C@]12(c3c(C(CN1C(=O)CN(C2=O)CCCc1ccccc1)c1ccc(cc1)Br)c1c([nH]3)cccc1)C
• Canonical SMILES: Brc1ccc(cc1)C1CN2C(=O)CN(C(=O)[C@@]2(c2c1c1ccccc1[nH]2)C)CCCc1ccccc1
• InChI: InChI=1S/C30H28BrN3O2/c1-30-28-27(23-11-5-6-12-25(23)32-28)24(21-13-15-22(31)16-14-21)18-34(30)26(35)19-33(29(30)36)17-7-10-20-8-3-2-4-9-20/h2-6,8-9,11-16,24,32H,7,10,17-19H2,1H3/t24?,30-/m0/s1
• InChIKey: HUHPKXGWEBDDKV-FZNWDQQTSA-N

名称和登记号

名称

• IUPAC标准名: (2S)-9-(4-bromophenyl)-2-methyl-4-(3-phenylpropyl)-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-(4-bromophenyl)-2-methyl-4-(3-phenylpropyl)-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: 164264520
• PubChem CID: 16402343

理论计算性质

• Acid pKa: 14.902283
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 5.389865
• LogD (pH = 7.4): 5.389865
• Log P: 5.389865
• 摩尔折射率: 144.9032 cm^3
• 极化性: 56.733437 Å^3
• 极化表面积: 56.41 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

• 简要说明: Isomers
• 分类: Derivatives & analogs of Natural Compounds