(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-(4-phenylbutan-2-yl)pentanamide

• ChemBase编号: 209103
• 分子式: C30H36N4O3
• 平均质量: 500.63184
• 单一同位素质量: 500.27874103
• SMILES: N1(C(=O)N2[C@](C1=O)(c1c(c3c([nH]1)cccc3)CC2)C)[C@H](C(=O)NC(CCc1ccccc1)C)CC(C)C
• Canonical SMILES: CC(NC(=O)[C@@H](N1C(=O)N2[C@@](C1=O)(C)c1[nH]c3c(c1CC2)cccc3)CC(C)C)CCc1ccccc1
• InChI: InChI=1S/C30H36N4O3/c1-19(2)18-25(27(35)31-20(3)14-15-21-10-6-5-7-11-21)34-28(36)30(4)26-23(16-17-33(30)29(34)37)22-12-8-9-13-24(22)32-26/h5-13,19-20,25,32H,14-18H2,1-4H3,(H,31,35)/t20?,25-,30-/m0/s1
• InChIKey: BWWGIHOLCZWJTG-ICWLBBPSSA-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-(4-phenylbutan-2-yl)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-(4-phenylbutan-2-yl)pentanamide

登记号

• PubChem SID: 164265013
• PubChem CID: 16402604

理论计算性质

• 摩尔折射率: 143.5427 cm^3
• 极化性: 56.757637 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: false
• Acid pKa: 14.860106
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 5.0168476
• LogD (pH = 7.4): 5.0168476
• Log P: 5.0168476

分子性质

产品相关信息

• 分类: Derivatives & analogs of Natural Compounds