(2S)-4-(5-hydroxypentyl)-13-methoxy-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: 203198
• 分子式: C21H27N3O4
• 平均质量: 385.45678
• 单一同位素质量: 385.20015636
• SMILES: [C@]12(c3c(c4c([nH]3)ccc(c4)OC)CCN1C(=O)CN(C2=O)CCCCCO)C
• Canonical SMILES: OCCCCCN1CC(=O)N2[C@@](C1=O)(C)c1[nH]c3c(c1CC2)cc(cc3)OC
• InChI: InChI=1S/C21H27N3O4/c1-21-19-15(16-12-14(28-2)6-7-17(16)22-19)8-10-24(21)18(26)13-23(20(21)27)9-4-3-5-11-25/h6-7,12,22,25H,3-5,8-11,13H2,1-2H3/t21-/m0/s1
• InChIKey: YIVIOQZSIWGLBD-NRFANRHFSA-N

名称和登记号

名称

• IUPAC标准名: (2S)-4-(5-hydroxypentyl)-13-methoxy-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)-13-methoxy-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: 164259108
• PubChem CID: 6571047

理论计算性质

• Acid pKa: 15.334278
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.83875036
• LogD (pH = 7.4): 0.83875036
• Log P: 0.83875036
• 摩尔折射率: 105.6117 cm^3
• 极化性: 41.7198 Å^3
• 极化表面积: 85.87 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