(2S)-9-(4-bromophenyl)-4-[(2-methoxyphenyl)methyl]-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: 208592
• 分子式: C29H26BrN3O3
• 平均质量: 544.43904
• 单一同位素质量: 543.11575371
• SMILES: [C@]12(c3c(C(CN1C(=O)CN(C2=O)Cc1c(OC)cccc1)c1ccc(cc1)Br)c1c([nH]3)cccc1)C
• Canonical SMILES: COc1ccccc1CN1CC(=O)N2[C@@](C1=O)(C)c1[nH]c3c(c1C(C2)c1ccc(cc1)Br)cccc3
• InChI: InChI=1S/C29H26BrN3O3/c1-29-27-26(21-8-4-5-9-23(21)31-27)22(18-11-13-20(30)14-12-18)16-33(29)25(34)17-32(28(29)35)15-19-7-3-6-10-24(19)36-2/h3-14,22,31H,15-17H2,1-2H3/t22?,29-/m0/s1
• InChIKey: AYKFDTGPJJBTKH-JKDDQTOVSA-N

名称和登记号

名称

• IUPAC标准名: (2S)-9-(4-bromophenyl)-4-[(2-methoxyphenyl)methyl]-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-methoxyphenyl)methyl]-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: 164264502
• PubChem CID: 16402332

理论计算性质

• Acid pKa: 14.902278
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 4.498964
• LogD (pH = 7.4): 4.498964
• Log P: 4.498964
• 摩尔折射率: 142.0104 cm^3
• 极化性: 55.58255 Å^3
• 极化表面积: 65.64 Å^2
• 可自由旋转的化学键: 4
• 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