(2S)-N-[2-(2-fluorophenyl)ethyl]-4-methyl-2-[(2S)-2-methyl-3,5-dioxo-4,6,16-triazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),10,12,14-tetraen-4-yl]pentanamide

• ChemBase编号: 207949
• 分子式: C28H31FN4O3
• 平均质量: 490.5691432
• 单一同位素质量: 490.23801909
• SMILES: N1(C(=O)N2[C@](C1=O)(c1c(c3c([nH]1)cccc3)CC2)C)[C@H](C(=O)NCCc1c(F)cccc1)CC(C)C
• Canonical SMILES: CC(C[C@H](N1C(=O)N2[C@@](C1=O)(C)c1[nH]c3c(c1CC2)cccc3)C(=O)NCCc1ccccc1F)C
• InChI: InChI=1S/C28H31FN4O3/c1-17(2)16-23(25(34)30-14-12-18-8-4-6-10-21(18)29)33-26(35)28(3)24-20(13-15-32(28)27(33)36)19-9-5-7-11-22(19)31-24/h4-11,17,23,31H,12-16H2,1-3H3,(H,30,34)/t23-,28-/m0/s1
• InChIKey: XFVYGPGMASJUSM-FIPFOOKPSA-N

名称和登记号

名称

• IUPAC标准名: (2S)-N-[2-(2-fluorophenyl)ethyl]-4-methyl-2-[(2S)-2-methyl-3,5-dioxo-4,6,16-triazatetracyclo[7.7.0.0^2,^6.0^1^0,^1^5]hexadeca-1(9),10,12,14-tetraen-4-yl]pentanamide
• IUPAC传统名: (2S)-N-[2-(2-fluorophenyl)ethyl]-4-methyl-2-[(2S)-2-methyl-3,5-dioxo-4,6,16-triazatetracyclo[7.7.0.0^2,^6.0^1^0,^1^5]hexadeca-1(9),10,12,14-tetraen-4-yl]pentanamide

登记号

• PubChem SID: 164263859
• PubChem CID: 16402002

理论计算性质

• Acid pKa: 14.626313
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 4.298406
• LogD (pH = 7.4): 4.298406
• Log P: 4.298406
• 摩尔折射率: 134.7393 cm^3
• 极化性: 52.71945 Å^3
• 极化表面积: 85.51 Å^2
• 可自由旋转的化学键: 7
• 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