methyl 4-[(E)-N-[(8S)-2,2-dimethyl-4,7-dioxo-3,6,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),11,13,15-tetraen-6-yl]carboximidoyl]benzoate

• ChemBase编号: 198821
• 分子式: C25H24N4O4
• 平均质量: 444.48246
• 单一同位素质量: 444.17975527
• SMILES: c12c(C[C@@H]3N(C1(C)C)C(=O)CN(C3=O)/N=C/c1ccc(C(=O)OC)cc1)c1c([nH]2)cccc1
• Canonical SMILES: COC(=O)c1ccc(cc1)/C=N/N1CC(=O)N2[C@H](C1=O)Cc1c(C2(C)C)[nH]c2c1cccc2
• InChI: InChI=1S/C25H24N4O4/c1-25(2)22-18(17-6-4-5-7-19(17)27-22)12-20-23(31)28(14-21(30)29(20)25)26-13-15-8-10-16(11-9-15)24(32)33-3/h4-11,13,20,27H,12,14H2,1-3H3/b26-13+/t20-/m0/s1
• InChIKey: LAOWNDIXNLNKEC-SCRDLHCBSA-N

名称和登记号

名称

• IUPAC标准名: methyl 4-[(E)-N-[(8S)-2,2-dimethyl-4,7-dioxo-3,6,17-triazatetracyclo[8.7.0.0^3,^8.0^1^1,^1^6]heptadeca-1(10),11,13,15-tetraen-6-yl]carboximidoyl]benzoate
• IUPAC传统名: methyl 4-[(E)-N-[(8S)-2,2-dimethyl-4,7-dioxo-3,6,17-triazatetracyclo[8.7.0.0^3,^8.0^1^1,^1^6]heptadeca-1(10),11,13,15-tetraen-6-yl]carboximidoyl]benzoate

登记号

• PubChem SID: 164254731
• PubChem CID: 9620267

理论计算性质

• Acid pKa: 15.111934
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.848036
• LogD (pH = 7.4): 2.8480675
• Log P: 2.848068
• 摩尔折射率: 123.3166 cm^3
• 极化性: 47.78661 Å^3
• 极化表面积: 95.07 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