(8R)-6-[(E)-[(2,4-dimethoxyphenyl)methylidene]amino]-3,6,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),11,13,15-tetraene-4,7-dione

• ChemBase编号: 196020
• 分子式: C23H22N4O4
• 平均质量: 418.44518
• 单一同位素质量: 418.1641052
• SMILES: N12[C@@H](C(=O)N(CC1=O)/N=C/c1c(cc(cc1)OC)OC)Cc1c([nH]c3c1cccc3)C2
• Canonical SMILES: COc1cc(OC)ccc1/C=N/N1CC(=O)N2[C@@H](C1=O)Cc1c(C2)[nH]c2c1cccc2
• InChI: InChI=1S/C23H22N4O4/c1-30-15-8-7-14(21(9-15)31-2)11-24-27-13-22(28)26-12-19-17(10-20(26)23(27)29)16-5-3-4-6-18(16)25-19/h3-9,11,20,25H,10,12-13H2,1-2H3/b24-11+/t20-/m1/s1
• InChIKey: KLDLZCIMMXOBIV-JVMMHGLMSA-N

名称和登记号

名称

• IUPAC标准名: (8R)-6-[(E)-[(2,4-dimethoxyphenyl)methylidene]amino]-3,6,17-triazatetracyclo[8.7.0.0^3,^8.0^1^1,^1^6]heptadeca-1(10),11,13,15-tetraene-4,7-dione
• IUPAC传统名: (8R)-6-[(E)-[(2,4-dimethoxyphenyl)methylidene]amino]-3,6,17-triazatetracyclo[8.7.0.0^3,^8.0^1^1,^1^6]heptadeca-1(10),11,13,15-tetraene-4,7-dione

登记号

• PubChem SID: 164251930
• PubChem CID: 6876000

理论计算性质

• Acid pKa: 15.228502
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.8320782
• LogD (pH = 7.4): 1.8320965
• Log P: 1.8320967
• 摩尔折射率: 115.1607 cm^3
• 极化性: 44.72272 Å^3
• 极化表面积: 87.23 Å^2
• 可自由旋转的化学键: 4
• 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