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

• ChemBase编号: 202206
• 分子式: C26H28BrN3O3
• 平均质量: 510.42282
• 单一同位素质量: 509.13140377
• SMILES: N12[C@H](C(=O)N(CC2=O)CCCOC(C)C)Cc2c(C1c1ccc(cc1)Br)[nH]c1c2cccc1
• Canonical SMILES: CC(OCCCN1CC(=O)N2[C@H](C1=O)Cc1c(C2c2ccc(cc2)Br)[nH]c2c1cccc2)C
• InChI: InChI=1S/C26H28BrN3O3/c1-16(2)33-13-5-12-29-15-23(31)30-22(26(29)32)14-20-19-6-3-4-7-21(19)28-24(20)25(30)17-8-10-18(27)11-9-17/h3-4,6-11,16,22,25,28H,5,12-15H2,1-2H3/t22-,25?/m0/s1
• InChIKey: UQAAVYHMHJSEIZ-XADRRFQNSA-N

名称和登记号

名称

• IUPAC标准名: (8S)-2-(4-bromophenyl)-6-[3-(propan-2-yloxy)propyl]-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-(4-bromophenyl)-6-(3-isopropoxypropyl)-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: 164258116
• PubChem CID: 16400019

理论计算性质

• Acid pKa: 15.169946
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.5712266
• LogD (pH = 7.4): 3.5712266
• Log P: 3.5712266
• 摩尔折射率: 131.0138 cm^3
• 极化性: 51.55074 Å^3
• 极化表面积: 65.64 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