(2S)-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]-N-(2-phenylethyl)propanamide

• ChemBase编号: 202258
• 分子式: C25H26N4O3
• 平均质量: 430.49894
• 单一同位素质量: 430.20049071
• SMILES: [C@]12(N(C(=O)N(C1=O)[C@H](C(=O)NCCc1ccccc1)C)CCc1c2[nH]c2c1cccc2)C
• Canonical SMILES: O=C([C@@H](N1C(=O)N2[C@@](C1=O)(C)c1[nH]c3c(c1CC2)cccc3)C)NCCc1ccccc1
• InChI: InChI=1S/C25H26N4O3/c1-16(22(30)26-14-12-17-8-4-3-5-9-17)29-23(31)25(2)21-19(13-15-28(25)24(29)32)18-10-6-7-11-20(18)27-21/h3-11,16,27H,12-15H2,1-2H3,(H,26,30)/t16-,25-/m0/s1
• InChIKey: CPFKTTQCEPZJGA-LMKMVOKYSA-N

名称和登记号

名称

• IUPAC标准名: (2S)-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]-N-(2-phenylethyl)propanamide
• IUPAC传统名: (2S)-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]-N-(2-phenylethyl)propanamide

登记号

• PubChem SID: 164258168
• PubChem CID: 16400050

理论计算性质

• Acid pKa: 14.8499975
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.901594
• LogD (pH = 7.4): 2.901594
• Log P: 2.901594
• 摩尔折射率: 120.8493 cm^3
• 极化性: 47.541637 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