(2S)-N-[(2-chloro-6-fluorophenyl)methyl]-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: 208469
• 分子式: C27H28ClFN4O3
• 平均质量: 510.9876232
• 单一同位素质量: 510.18339668
• SMILES: N1(C(=O)N2[C@](C1=O)(c1c(c3c([nH]1)cccc3)CC2)C)[C@H](C(=O)NCc1c(Cl)cccc1F)CC(C)C
• Canonical SMILES: CC(C[C@H](N1C(=O)N2[C@@](C1=O)(C)c1[nH]c3c(c1CC2)cccc3)C(=O)NCc1c(F)cccc1Cl)C
• InChI: InChI=1S/C27H28ClFN4O3/c1-15(2)13-22(24(34)30-14-18-19(28)8-6-9-20(18)29)33-25(35)27(3)23-17(11-12-32(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: UXGUFLXOUKXKHV-CUNXSJBXSA-N

名称和登记号

名称

• IUPAC标准名: (2S)-N-[(2-chloro-6-fluorophenyl)methyl]-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-chloro-6-fluorophenyl)methyl]-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: 164264379
• PubChem CID: 16402263

理论计算性质

• Acid pKa: 14.021021
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 4.6137896
• LogD (pH = 7.4): 4.6137896
• Log P: 4.6137896
• 摩尔折射率: 134.7891 cm^3
• 极化性: 52.77294 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