(2S)-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]-N-(2-methylpropyl)pentanamide

• ChemBase编号: 210325
• 分子式: C24H32N4O3
• 平均质量: 424.53588
• 单一同位素质量: 424.2474409
• SMILES: N1(C(=O)N2[C@](C1=O)(c1c(c3c([nH]1)cccc3)CC2)C)[C@H](C(=O)NCC(C)C)CC(C)C
• Canonical SMILES: CC(CNC(=O)[C@@H](N1C(=O)N2[C@@](C1=O)(C)c1[nH]c3c(c1CC2)cccc3)CC(C)C)C
• InChI: InChI=1S/C24H32N4O3/c1-14(2)12-19(21(29)25-13-15(3)4)28-22(30)24(5)20-17(10-11-27(24)23(28)31)16-8-6-7-9-18(16)26-20/h6-9,14-15,19,26H,10-13H2,1-5H3,(H,25,29)/t19-,24-/m0/s1
• InChIKey: DFQULSBWMPZVLM-CYFREDJKSA-N

名称和登记号

名称

• IUPAC标准名: (2S)-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]-N-(2-methylpropyl)pentanamide
• IUPAC传统名: (2S)-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]-N-(2-methylpropyl)pentanamide

登记号

• PubChem SID: 164266235
• PubChem CID: 7093810

理论计算性质

• Acid pKa: 14.879922
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 3.386873
• LogD (pH = 7.4): 3.386873
• Log P: 3.386873
• 摩尔折射率: 118.8995 cm^3
• 极化性: 47.15449 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: true

分子性质

产品相关信息

• 分类: Derivatives & analogs of Natural Compounds