(2R)-2-methyl-4-[(E)-{[4-(propan-2-yl)phenyl]methylidene}amino]-4,7,17-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),11,13,15-tetraene-3,6-dione

• ChemBase编号: 197945
• 分子式: C25H26N4O2
• 平均质量: 414.49954
• 单一同位素质量: 414.20557609
• SMILES: [C@]12(c3c(c4c([nH]3)cccc4)CCN2C(=O)CN(C1=O)/N=C/c1ccc(cc1)C(C)C)C
• Canonical SMILES: CC(c1ccc(cc1)/C=N/N1CC(=O)N2[C@](C1=O)(C)c1[nH]c3c(c1CC2)cccc3)C
• InChI: InChI=1S/C25H26N4O2/c1-16(2)18-10-8-17(9-11-18)14-26-29-15-22(30)28-13-12-20-19-6-4-5-7-21(19)27-23(20)25(28,3)24(29)31/h4-11,14,16,27H,12-13,15H2,1-3H3/b26-14+/t25-/m1/s1
• InChIKey: AENGDPCNDUVLQC-JRCVBZDQSA-N

名称和登记号

名称

• IUPAC标准名: (2R)-2-methyl-4-[(E)-{[4-(propan-2-yl)phenyl]methylidene}amino]-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: (2R)-4-[(E)-[(4-isopropylphenyl)methylidene]amino]-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: 164253855
• PubChem CID: 9692086

理论计算性质

• Acid pKa: 14.98768
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.8250947
• LogD (pH = 7.4): 3.8252127
• Log P: 3.8252144
• 摩尔折射率: 121.1384 cm^3
• 极化性: 46.981762 Å^3
• 极化表面积: 68.77 Å^2
• 可自由旋转的化学键: 3
• 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