(2S)-2-[(2S)-12-methoxy-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)propanamide

• ChemBase编号: 206727
• 分子式: C28H32N4O4
• 平均质量: 488.57808
• 单一同位素质量: 488.24235552
• SMILES: [C@]12(N(C(=O)N(C1=O)[C@H](C(=O)NC(CCc1ccccc1)C)C)CCc1c2[nH]c2c1cc(cc2)OC)C
• Canonical SMILES: COc1ccc2c(c1)c1CCN3[C@](c1[nH]2)(C)C(=O)N(C3=O)[C@H](C(=O)NC(CCc1ccccc1)C)C
• InChI: InChI=1S/C28H32N4O4/c1-17(10-11-19-8-6-5-7-9-19)29-25(33)18(2)32-26(34)28(3)24-21(14-15-31(28)27(32)35)22-16-20(36-4)12-13-23(22)30-24/h5-9,12-13,16-18,30H,10-11,14-15H2,1-4H3,(H,29,33)/t17?,18-,28-/m0/s1
• InChIKey: MMPRKMGNJFBEBT-KCJKISQISA-N

名称和登记号

名称

• IUPAC标准名: (2S)-2-[(2S)-12-methoxy-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)propanamide
• IUPAC传统名: (2S)-2-[(2S)-12-methoxy-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)propanamide

登记号

• PubChem SID: 164262637
• PubChem CID: 16401675

理论计算性质

• Acid pKa: 14.987892
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 3.6050663
• LogD (pH = 7.4): 3.6050663
• Log P: 3.6050663
• 摩尔折射率: 136.3323 cm^3
• 极化性: 53.74126 Å^3
• 极化表面积: 94.74 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

分子性质

产品相关信息

• 分类: Rare Derivatives of Natural Compounds