methyl 4-[(8S)-6-[2-(4-fluorophenyl)ethyl]-4,7-dioxo-3,6,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),11,13,15-tetraen-2-yl]benzoate

• ChemBase编号: 207525
• 分子式: C30H26FN3O4
• 平均质量: 511.5435432
• 单一同位素质量: 511.19073455
• SMILES: N12[C@H](C(=O)N(CC2=O)CCc2ccc(F)cc2)Cc2c(C1c1ccc(C(=O)OC)cc1)[nH]c1c2cccc1
• Canonical SMILES: COC(=O)c1ccc(cc1)C1N2C(=O)CN(C(=O)[C@@H]2Cc2c1[nH]c1c2cccc1)CCc1ccc(cc1)F
• InChI: InChI=1S/C30H26FN3O4/c1-38-30(37)20-10-8-19(9-11-20)28-27-23(22-4-2-3-5-24(22)32-27)16-25-29(36)33(17-26(35)34(25)28)15-14-18-6-12-21(31)13-7-18/h2-13,25,28,32H,14-17H2,1H3/t25-,28?/m0/s1
• InChIKey: STCJLXYTYVIKCH-ALLRNTDFSA-N

名称和登记号

名称

• IUPAC标准名: methyl 4-[(8S)-6-[2-(4-fluorophenyl)ethyl]-4,7-dioxo-3,6,17-triazatetracyclo[8.7.0.0^3,^8.0^1^1,^1^6]heptadeca-1(10),11,13,15-tetraen-2-yl]benzoate
• IUPAC传统名: methyl 4-[(8S)-6-[2-(4-fluorophenyl)ethyl]-4,7-dioxo-3,6,17-triazatetracyclo[8.7.0.0^3,^8.0^1^1,^1^6]heptadeca-1(10),11,13,15-tetraen-2-yl]benzoate

登记号

• PubChem SID: 164263435
• PubChem CID: 16401860

理论计算性质

• Acid pKa: 15.169945
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 4.1754203
• LogD (pH = 7.4): 4.1754203
• Log P: 4.1754203
• 摩尔折射率: 139.924 cm^3
• 极化性: 54.469353 Å^3
• 极化表面积: 82.71 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