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

• ChemBase编号: 199975
• 分子式: C25H27N3O5
• 平均质量: 449.49898
• 单一同位素质量: 449.19507098
• SMILES: N12C(c3c(C[C@H]1C(=O)N(CC2=O)CCOC)c1c([nH]3)cccc1)c1cc(c(cc1)OC)OC
• Canonical SMILES: COCCN1CC(=O)N2[C@H](C1=O)Cc1c(C2c2ccc(c(c2)OC)OC)[nH]c2c1cccc2
• InChI: InChI=1S/C25H27N3O5/c1-31-11-10-27-14-22(29)28-19(25(27)30)13-17-16-6-4-5-7-18(16)26-23(17)24(28)15-8-9-20(32-2)21(12-15)33-3/h4-9,12,19,24,26H,10-11,13-14H2,1-3H3/t19-,24?/m0/s1
• InChIKey: XLFXKEORUZCZNB-XGLRFROISA-N

名称和登记号

名称

• IUPAC标准名: (8S)-2-(3,4-dimethoxyphenyl)-6-(2-methoxyethyl)-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: (8S)-2-(3,4-dimethoxyphenyl)-6-(2-methoxyethyl)-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: 164255885
• PubChem CID: 16399526

理论计算性质

• Acid pKa: 15.169905
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.6537888
• LogD (pH = 7.4): 1.6537888
• Log P: 1.6537888
• 摩尔折射率: 122.2846 cm^3
• 极化性: 48.377502 Å^3
• 极化表面积: 84.1 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