(2S)-9-(4-chlorophenyl)-4-(5-hydroxypentyl)-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: 207925
• 分子式: C26H28ClN3O3
• 平均质量: 465.97182
• 单一同位素质量: 465.18191945
• SMILES: [C@]12(c3c(C(CN1C(=O)CN(C2=O)CCCCCO)c1ccc(cc1)Cl)c1c([nH]3)cccc1)C
• Canonical SMILES: OCCCCCN1CC(=O)N2[C@@](C1=O)(C)c1[nH]c3c(c1C(C2)c1ccc(cc1)Cl)cccc3
• InChI: InChI=1S/C26H28ClN3O3/c1-26-24-23(19-7-3-4-8-21(19)28-24)20(17-9-11-18(27)12-10-17)15-30(26)22(32)16-29(25(26)33)13-5-2-6-14-31/h3-4,7-12,20,28,31H,2,5-6,13-16H2,1H3/t20?,26-/m0/s1
• InChIKey: YWFYBHROXOHVSL-GHZUAHJPSA-N

名称和登记号

名称

• IUPAC标准名: (2S)-9-(4-chlorophenyl)-4-(5-hydroxypentyl)-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-chlorophenyl)-4-(5-hydroxypentyl)-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: 164263835
• PubChem CID: 16401992

理论计算性质

• Acid pKa: 14.902283
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 3.0992432
• LogD (pH = 7.4): 3.0992432
• Log P: 3.0992432
• 摩尔折射率: 128.5199 cm^3
• 极化性: 50.651722 Å^3
• 极化表面积: 76.64 Å^2
• 可自由旋转的化学键: 6
• 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