(8S)-6-(thiophen-2-ylmethyl)-2-(3,4,5-trimethoxyphenyl)-3,6,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),11,13,15-tetraene-4,7-dione

• ChemBase编号: 206837
• 分子式: C28H27N3O5S
• 平均质量: 517.59608
• 单一同位素质量: 517.16714198
• SMILES: N12C(c3c(C[C@H]1C(=O)N(CC2=O)Cc1sccc1)c1c([nH]3)cccc1)c1cc(c(c(c1)OC)OC)OC
• Canonical SMILES: COc1cc(cc(c1OC)OC)C1N2C(=O)CN(C(=O)[C@@H]2Cc2c1[nH]c1c2cccc1)Cc1cccs1
• InChI: InChI=1S/C28H27N3O5S/c1-34-22-11-16(12-23(35-2)27(22)36-3)26-25-19(18-8-4-5-9-20(18)29-25)13-21-28(33)30(15-24(32)31(21)26)14-17-7-6-10-37-17/h4-12,21,26,29H,13-15H2,1-3H3/t21-,26?/m0/s1
• InChIKey: JYMNPAQXZAXCKL-GVNKFJBHSA-N

名称和登记号

名称

• IUPAC标准名: (8S)-6-(thiophen-2-ylmethyl)-2-(3,4,5-trimethoxyphenyl)-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)-6-(thiophen-2-ylmethyl)-2-(3,4,5-trimethoxyphenyl)-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: 164262747
• PubChem CID: 16401703

理论计算性质

• Acid pKa: 15.16986
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.1804476
• LogD (pH = 7.4): 3.1804476
• Log P: 3.1804476
• 摩尔折射率: 139.2068 cm^3
• 极化性: 54.77088 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: false

分子性质

产品相关信息

• 分类: Derivatives & analogs of Natural Compounds