(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-(2-methylcyclohexyl)propanamide

• ChemBase编号: 204190
• 分子式: C25H32N4O4
• 平均质量: 452.54598
• 单一同位素质量: 452.24235552
• SMILES: [C@]12(N(C(=O)N(C1=O)[C@H](C(=O)NC1C(C)CCCC1)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)NC1CCCCC1C)C
• InChI: InChI=1S/C25H32N4O4/c1-14-7-5-6-8-19(14)27-22(30)15(2)29-23(31)25(3)21-17(11-12-28(25)24(29)32)18-13-16(33-4)9-10-20(18)26-21/h9-10,13-15,19,26H,5-8,11-12H2,1-4H3,(H,27,30)/t14?,15-,19?,25-/m0/s1
• InChIKey: FBNICBOQSVVXBF-UABZWUPPSA-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-(2-methylcyclohexyl)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-(2-methylcyclohexyl)propanamide

登记号

• PubChem SID: 164260100
• PubChem CID: 16401078

理论计算性质

• Acid pKa: 14.964767
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.8950317
• LogD (pH = 7.4): 2.8950317
• Log P: 2.8950317
• 摩尔折射率: 123.4307 cm^3
• 极化性: 48.94861 Å^3
• 极化表面积: 94.74 Å^2
• 可自由旋转的化学键: 4
• 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