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

• ChemBase编号: 206885
• 分子式: C27H25N3O2S
• 平均质量: 455.5713
• 单一同位素质量: 455.16674806
• SMILES: c12c(C[C@@H]3N(C1CCc1ccccc1)C(=O)CN(C3=O)Cc1sccc1)c1c([nH]2)cccc1
• Canonical SMILES: O=C1CN(Cc2cccs2)C(=O)[C@H]2N1C(CCc1ccccc1)c1c(C2)c2c([nH]1)cccc2
• InChI: InChI=1S/C27H25N3O2S/c31-25-17-29(16-19-9-6-14-33-19)27(32)24-15-21-20-10-4-5-11-22(20)28-26(21)23(30(24)25)13-12-18-7-2-1-3-8-18/h1-11,14,23-24,28H,12-13,15-17H2/t23?,24-/m0/s1
• InChIKey: DKYDPEFQDCZSGI-CGAIIQECSA-N

名称和登记号

名称

• IUPAC标准名: (8S)-2-(2-phenylethyl)-6-(thiophen-2-ylmethyl)-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-(2-phenylethyl)-6-(thiophen-2-ylmethyl)-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: 164262795
• PubChem CID: 16401714

理论计算性质

• Acid pKa: 15.280316
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 4.386691
• LogD (pH = 7.4): 4.386691
• Log P: 4.386691
• 摩尔折射率: 129.1732 cm^3
• 极化性: 50.901733 Å^3
• 极化表面积: 56.41 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