(2S)-N-benzyl-N,4-dimethyl-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]pentanamide

• ChemBase编号: 210294
• 分子式: C28H32N4O3
• 平均质量: 472.57868
• 单一同位素质量: 472.2474409
• SMILES: N1(C(=O)N2[C@](C1=O)(c1c(c3c([nH]1)cccc3)CC2)C)[C@H](C(=O)N(Cc1ccccc1)C)CC(C)C
• Canonical SMILES: CC(C[C@H](N1C(=O)N2[C@@](C1=O)(C)c1[nH]c3c(c1CC2)cccc3)C(=O)N(Cc1ccccc1)C)C
• InChI: InChI=1S/C28H32N4O3/c1-18(2)16-23(25(33)30(4)17-19-10-6-5-7-11-19)32-26(34)28(3)24-21(14-15-31(28)27(32)35)20-12-8-9-13-22(20)29-24/h5-13,18,23,29H,14-17H2,1-4H3/t23-,28-/m0/s1
• InChIKey: SZBMAHJQIANFKW-FIPFOOKPSA-N

名称和登记号

名称

• IUPAC标准名: (2S)-N-benzyl-N,4-dimethyl-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]pentanamide
• IUPAC传统名: (2S)-N-benzyl-N,4-dimethyl-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]pentanamide

登记号

• PubChem SID: 164266204
• PubChem CID: 16403221

理论计算性质

• Acid pKa: 14.993298
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 4.0907187
• LogD (pH = 7.4): 4.0907187
• Log P: 4.0907187
• 摩尔折射率: 134.6646 cm^3
• 极化性: 53.06831 Å^3
• 极化表面积: 76.72 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