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

• ChemBase编号: 205932
• 分子式: C29H33N3O4
• 平均质量: 487.59002
• 单一同位素质量: 487.24710655
• SMILES: N12C(c3c(C[C@H]1C(=O)N(CC2=O)C1CCCCC1)c1c([nH]3)cccc1)c1cc(c(cc1)OCC)OC
• Canonical SMILES: CCOc1ccc(cc1OC)C1N2C(=O)CN(C(=O)[C@@H]2Cc2c1[nH]c1c2cccc1)C1CCCCC1
• InChI: InChI=1S/C29H33N3O4/c1-3-36-24-14-13-18(15-25(24)35-2)28-27-21(20-11-7-8-12-22(20)30-27)16-23-29(34)31(17-26(33)32(23)28)19-9-5-4-6-10-19/h7-8,11-15,19,23,28,30H,3-6,9-10,16-17H2,1-2H3/t23-,28?/m0/s1
• InChIKey: MOQBQHVLRLHDPG-UHFKCPIBSA-N

名称和登记号

名称

• IUPAC标准名: (8S)-6-cyclohexyl-2-(4-ethoxy-3-methoxyphenyl)-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-cyclohexyl-2-(4-ethoxy-3-methoxyphenyl)-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: 164261842
• PubChem CID: 16401483

理论计算性质

• Acid pKa: 15.169901
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.8568428
• LogD (pH = 7.4): 3.8568428
• Log P: 3.8568428
• 摩尔折射率: 137.0039 cm^3
• 极化性: 54.32123 Å^3
• 极化表面积: 74.87 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