(2S)-4-(5-hydroxypentyl)-9-(2-methoxyphenyl)-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: 208650
• 分子式: C27H31N3O4
• 平均质量: 461.55274
• 单一同位素质量: 461.23145649
• SMILES: [C@]12(c3c(C(CN1C(=O)CN(C2=O)CCCCCO)c1c(OC)cccc1)c1c([nH]3)cccc1)C
• Canonical SMILES: OCCCCCN1CC(=O)N2[C@@](C1=O)(C)c1[nH]c3c(c1C(C2)c1ccccc1OC)cccc3
• InChI: InChI=1S/C27H31N3O4/c1-27-25-24(19-11-4-6-12-21(19)28-25)20(18-10-5-7-13-22(18)34-2)16-30(27)23(32)17-29(26(27)33)14-8-3-9-15-31/h4-7,10-13,20,28,31H,3,8-9,14-17H2,1-2H3/t20?,27-/m0/s1
• InChIKey: RFIBMCBLOSJBRJ-OHMHCFLMSA-N

名称和登记号

名称

• IUPAC标准名: (2S)-4-(5-hydroxypentyl)-9-(2-methoxyphenyl)-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)-4-(5-hydroxypentyl)-9-(2-methoxyphenyl)-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: 164264560
• PubChem CID: 16402357

理论计算性质

• Acid pKa: 14.9011345
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.337527
• LogD (pH = 7.4): 2.337527
• Log P: 2.3375273
• 摩尔折射率: 130.1783 cm^3
• 极化性: 51.309444 Å^3
• 极化表面积: 85.87 Å^2
• 可自由旋转的化学键: 7
• 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