(2S)-N-(2-ethylhexyl)-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: 202400
• 分子式: C25H34N4O3
• 平均质量: 438.56246
• 单一同位素质量: 438.26309097
• SMILES: [C@]12(N(C(=O)N(C1=O)[C@H](C(=O)NCC(CC)CCCC)C)CCc1c2[nH]c2c1cccc2)C
• Canonical SMILES: CCCCC(CNC(=O)[C@@H](N1C(=O)N2[C@@](C1=O)(C)c1[nH]c3c(c1CC2)cccc3)C)CC
• InChI: InChI=1S/C25H34N4O3/c1-5-7-10-17(6-2)15-26-22(30)16(3)29-23(31)25(4)21-19(13-14-28(25)24(29)32)18-11-8-9-12-20(18)27-21/h8-9,11-12,16-17,27H,5-7,10,13-15H2,1-4H3,(H,26,30)/t16-,17?,25-/m0/s1
• InChIKey: HBPHGEOCKVHMIJ-CIYPRMSGSA-N

名称和登记号

名称

• IUPAC标准名: (2S)-N-(2-ethylhexyl)-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-ethylhexyl)-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: 164258310
• PubChem CID: 16400139

理论计算性质

• Acid pKa: 14.892246
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 3.9110374
• LogD (pH = 7.4): 3.9110374
• Log P: 3.9110374
• 摩尔折射率: 123.6299 cm^3
• 极化性: 48.996414 Å^3
• 极化表面积: 85.51 Å^2
• 可自由旋转的化学键: 8
• 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