(2S)-9-(4-bromophenyl)-4-(3-hydroxypropyl)-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: 209195
• 分子式: C24H24BrN3O3
• 平均质量: 482.36966
• 单一同位素质量: 481.10010364
• SMILES: [C@]12(c3c(C(CN1C(=O)CN(C2=O)CCCO)c1ccc(cc1)Br)c1c([nH]3)cccc1)C
• Canonical SMILES: OCCCN1CC(=O)N2[C@@](C1=O)(C)c1[nH]c3c(c1C(C2)c1ccc(cc1)Br)cccc3
• InChI: InChI=1S/C24H24BrN3O3/c1-24-22-21(17-5-2-3-6-19(17)26-22)18(15-7-9-16(25)10-8-15)13-28(24)20(30)14-27(23(24)31)11-4-12-29/h2-3,5-10,18,26,29H,4,11-14H2,1H3/t18?,24-/m0/s1
• InChIKey: ADQPPVVSKBIWQR-LUTIACGYSA-N

名称和登记号

名称

• IUPAC标准名: (2S)-9-(4-bromophenyl)-4-(3-hydroxypropyl)-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-(3-hydroxypropyl)-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: 164265105
• PubChem CID: 16402653

理论计算性质

• Acid pKa: 14.863552
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.3020198
• LogD (pH = 7.4): 2.3020196
• Log P: 2.3020198
• 摩尔折射率: 122.0923 cm^3
• 极化性: 47.812527 Å^3
• 极化表面积: 76.64 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

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