(2S)-N-[2-(2-fluorophenyl)ethyl]-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]propanamide

• ChemBase编号: 202931
• 分子式: C25H25FN4O3
• 平均质量: 448.4894032
• 单一同位素质量: 448.1910689
• SMILES: [C@]12(N(C(=O)N(C1=O)[C@H](C(=O)NCCc1c(F)cccc1)C)CCc1c2[nH]c2c1cccc2)C
• Canonical SMILES: O=C([C@@H](N1C(=O)N2[C@@](C1=O)(C)c1[nH]c3c(c1CC2)cccc3)C)NCCc1ccccc1F
• InChI: InChI=1S/C25H25FN4O3/c1-15(22(31)27-13-11-16-7-3-5-9-19(16)26)30-23(32)25(2)21-18(12-14-29(25)24(30)33)17-8-4-6-10-20(17)28-21/h3-10,15,28H,11-14H2,1-2H3,(H,27,31)/t15-,25-/m0/s1
• InChIKey: XCMPQTLSSNNAIQ-MQNRADLISA-N

名称和登记号

名称

• IUPAC标准名: (2S)-N-[2-(2-fluorophenyl)ethyl]-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]propanamide
• IUPAC传统名: (2S)-N-[2-(2-fluorophenyl)ethyl]-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]propanamide

登记号

• PubChem SID: 164258841
• PubChem CID: 16400444

理论计算性质

• Acid pKa: 14.555636
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 3.0442958
• LogD (pH = 7.4): 3.0442958
• Log P: 3.0442958
• 摩尔折射率: 121.0657 cm^3
• 极化性: 47.202446 Å^3
• 极化表面积: 85.51 Å^2
• 可自由旋转的化学键: 5
• 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