(2S)-N-[2-(2-chloro-6-fluorophenyl)ethyl]-3-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]butanamide

• ChemBase编号: 209204
• 分子式: C27H28ClFN4O3
• 平均质量: 510.9876232
• 单一同位素质量: 510.18339668
• SMILES: [C@]12(N(C(=O)N(C1=O)[C@H](C(=O)NCCc1c(F)cccc1Cl)C(C)C)CCc1c2[nH]c2c1cccc2)C
• Canonical SMILES: CC([C@H](N1C(=O)N2[C@@](C1=O)(C)c1[nH]c3c(c1CC2)cccc3)C(=O)NCCc1c(F)cccc1Cl)C
• InChI: InChI=1S/C27H28ClFN4O3/c1-15(2)22(24(34)30-13-11-18-19(28)8-6-9-20(18)29)33-25(35)27(3)23-17(12-14-32(27)26(33)36)16-7-4-5-10-21(16)31-23/h4-10,15,22,31H,11-14H2,1-3H3,(H,30,34)/t22-,27-/m0/s1
• InChIKey: YLDPSMHDWGTDBO-CUNXSJBXSA-N

名称和登记号

名称

• IUPAC标准名: (2S)-N-[2-(2-chloro-6-fluorophenyl)ethyl]-3-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]butanamide
• IUPAC传统名: (2S)-N-[2-(2-chloro-6-fluorophenyl)ethyl]-3-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]butanamide

登记号

• PubChem SID: 164265114
• PubChem CID: 16402658

理论计算性质

• Acid pKa: 14.169916
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 4.5358357
• LogD (pH = 7.4): 4.5358357
• Log P: 4.5358357
• 摩尔折射率: 134.8661 cm^3
• 极化性: 52.77323 Å^3
• 极化表面积: 85.51 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