(2S)-9-(4-bromophenyl)-4-(2-hydroxyethyl)-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: 210663
• 分子式: C23H22BrN3O3
• 平均质量: 468.34308
• 单一同位素质量: 467.08445358
• SMILES: [C@]12(c3c(C(CN1C(=O)CN(C2=O)CCO)c1ccc(cc1)Br)c1c([nH]3)cccc1)C
• Canonical SMILES: OCCN1CC(=O)N2[C@@](C1=O)(C)c1[nH]c3c(c1C(C2)c1ccc(cc1)Br)cccc3
• InChI: InChI=1S/C23H22BrN3O3/c1-23-21-20(16-4-2-3-5-18(16)25-21)17(14-6-8-15(24)9-7-14)12-27(23)19(29)13-26(10-11-28)22(23)30/h2-9,17,25,28H,10-13H2,1H3/t17?,23-/m0/s1
• InChIKey: PXTBWVIKJRUVQX-VXLWULRPSA-N

名称和登记号

名称

• IUPAC标准名: (2S)-9-(4-bromophenyl)-4-(2-hydroxyethyl)-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-(4-bromophenyl)-4-(2-hydroxyethyl)-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: 164266573
• PubChem CID: 16403423

理论计算性质

• Acid pKa: 14.818298
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.24206
• LogD (pH = 7.4): 2.24206
• Log P: 2.24206
• 摩尔折射率: 117.2269 cm^3
• 极化性: 45.979664 Å^3
• 极化表面积: 76.64 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

分子性质

产品相关信息

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