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

• ChemBase编号: 207243
• 分子式: C24H24BrN3O2
• 平均质量: 466.37026
• 单一同位素质量: 465.10518902
• SMILES: N12C(c3c(C[C@H]1C(=O)N(CC2=O)CCCC)c1c([nH]3)cccc1)c1cc(Br)ccc1
• Canonical SMILES: CCCCN1CC(=O)N2[C@H](C1=O)Cc1c(C2c2cccc(c2)Br)[nH]c2c1cccc2
• InChI: InChI=1S/C24H24BrN3O2/c1-2-3-11-27-14-21(29)28-20(24(27)30)13-18-17-9-4-5-10-19(17)26-22(18)23(28)15-7-6-8-16(25)12-15/h4-10,12,20,23,26H,2-3,11,13-14H2,1H3/t20-,23?/m0/s1
• InChIKey: JLOHEGFSJCLYPD-AJZOCDQUSA-N

名称和登记号

名称

• IUPAC标准名: (8S)-2-(3-bromophenyl)-6-butyl-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-butyl-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: 164263153
• PubChem CID: 16401801

理论计算性质

• Acid pKa: 15.169931
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 4.1087584
• LogD (pH = 7.4): 4.1087584
• Log P: 4.1087584
• 摩尔折射率: 119.8111 cm^3
• 极化性: 47.162994 Å^3
• 极化表面积: 56.41 Å^2
• 可自由旋转的化学键: 4
• 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