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

• ChemBase编号: 203123
• 分子式: C30H28FN3O3
• 平均质量: 497.5600232
• 单一同位素质量: 497.21146999
• SMILES: N12C(c3c(C[C@H]1C(=O)N(CC2=O)CCc1cc(F)ccc1)c1c([nH]3)cccc1)c1c(OCC)cccc1
• Canonical SMILES: CCOc1ccccc1C1N2C(=O)CN(C(=O)[C@@H]2Cc2c1[nH]c1c2cccc1)CCc1cccc(c1)F
• InChI: InChI=1S/C30H28FN3O3/c1-2-37-26-13-6-4-11-22(26)29-28-23(21-10-3-5-12-24(21)32-28)17-25-30(36)33(18-27(35)34(25)29)15-14-19-8-7-9-20(31)16-19/h3-13,16,25,29,32H,2,14-15,17-18H2,1H3/t25-,29?/m0/s1
• InChIKey: XFDNDGVHGSLLPK-GMMLNUAGSA-N

名称和登记号

名称

• IUPAC标准名: (8S)-2-(2-ethoxyphenyl)-6-[2-(3-fluorophenyl)ethyl]-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-ethoxyphenyl)-6-[2-(3-fluorophenyl)ethyl]-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: 164259033
• PubChem CID: 16400547

理论计算性质

• Acid pKa: 15.167787
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 4.37108
• LogD (pH = 7.4): 4.37108
• Log P: 4.37108
• 摩尔折射率: 139.1105 cm^3
• 极化性: 54.406673 Å^3
• 极化表面积: 65.64 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