(2R)-2-methyl-4-[(E)-[(3,4,5-trimethoxyphenyl)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: 195912
• 分子式: C25H26N4O5
• 平均质量: 462.49774
• 单一同位素质量: 462.19031995
• SMILES: [C@]12(c3c(c4c([nH]3)cccc4)CCN2C(=O)CN(C1=O)/N=C/c1cc(c(c(c1)OC)OC)OC)C
• Canonical SMILES: COc1cc(/C=N/N2CC(=O)N3[C@](C2=O)(C)c2[nH]c4c(c2CC3)cccc4)cc(c1OC)OC
• InChI: InChI=1S/C25H26N4O5/c1-25-23-17(16-7-5-6-8-18(16)27-23)9-10-28(25)21(30)14-29(24(25)31)26-13-15-11-19(32-2)22(34-4)20(12-15)33-3/h5-8,11-13,27H,9-10,14H2,1-4H3/b26-13+/t25-/m1/s1
• InChIKey: DUZZNIANLKVXTR-NGCBVDFASA-N

名称和登记号

名称

• IUPAC标准名: (2R)-2-methyl-4-[(E)-[(3,4,5-trimethoxyphenyl)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)-2-methyl-4-[(E)-[(3,4,5-trimethoxyphenyl)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

登记号

• PubChem SID: 164251822
• PubChem CID: 16398680

理论计算性质

• Acid pKa: 14.98768
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 2.1071606
• LogD (pH = 7.4): 2.1071908
• Log P: 2.1071913
• 摩尔折射率: 126.3372 cm^3
• 极化性: 49.088516 Å^3
• 极化表面积: 96.46 Å^2
• 可自由旋转的化学键: 5
• 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