(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-(1-phenylethyl)pentanamide

• ChemBase编号: 209458
• 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)NC(c1ccccc1)C)CC(C)C
• Canonical SMILES: CC(C[C@H](N1C(=O)N2[C@@](C1=O)(C)c1[nH]c3c(c1CC2)cccc3)C(=O)NC(c1ccccc1)C)C
• InChI: InChI=1S/C28H32N4O3/c1-17(2)16-23(25(33)29-18(3)19-10-6-5-7-11-19)32-26(34)28(4)24-21(14-15-31(28)27(32)35)20-12-8-9-13-22(20)30-24/h5-13,17-18,23,30H,14-16H2,1-4H3,(H,29,33)/t18?,23-,28-/m0/s1
• InChIKey: CPLBEQAZPRICIH-WZKMGOFOSA-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-(1-phenylethyl)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-(1-phenylethyl)pentanamide

登记号

• PubChem SID: 164265368
• PubChem CID: 16402788

理论计算性质

• Acid pKa: 14.120013
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 4.283618
• LogD (pH = 7.4): 4.283618
• Log P: 4.283618
• 摩尔折射率: 134.1867 cm^3
• 极化性: 53.0679 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