(2S)-N-benzyl-3-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]butanamide

• ChemBase编号: 208248
• 分子式: C26H28N4O3
• 平均质量: 444.52552
• 单一同位素质量: 444.21614078
• SMILES: [C@]12(N(C(=O)N(C1=O)[C@H](C(=O)NCc1ccccc1)C(C)C)CCc1c2[nH]c2c1cccc2)C
• Canonical SMILES: CC([C@H](N1C(=O)N2[C@@](C1=O)(C)c1[nH]c3c(c1CC2)cccc3)C(=O)NCc1ccccc1)C
• InChI: InChI=1S/C26H28N4O3/c1-16(2)21(23(31)27-15-17-9-5-4-6-10-17)30-24(32)26(3)22-19(13-14-29(26)25(30)33)18-11-7-8-12-20(18)28-22/h4-12,16,21,28H,13-15H2,1-3H3,(H,27,31)/t21-,26-/m0/s1
• InChIKey: HPMSDLIXPJDNJF-LVXARBLLSA-N

名称和登记号

名称

• IUPAC标准名: (2S)-N-benzyl-3-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]butanamide
• IUPAC传统名: (2S)-N-benzyl-3-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]butanamide

登记号

• PubChem SID: 164264158
• PubChem CID: 16402156

理论计算性质

• Acid pKa: 14.794344
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 3.500428
• LogD (pH = 7.4): 3.500428
• Log P: 3.500428
• 摩尔折射率: 125.0899 cm^3
• 极化性: 49.382233 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