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-methylcyclohexyl)benzamide

• ChemBase编号: 202977
• 分子式: C28H30N4O3
• 平均质量: 470.5628
• 单一同位素质量: 470.23179084
• SMILES: N1(C(=O)N2[C@](C1=O)(c1c(c3c([nH]1)cccc3)CC2)C)c1c(C(=O)NC2CCC(CC2)C)cccc1
• Canonical SMILES: CC1CCC(CC1)NC(=O)c1ccccc1N1C(=O)N2[C@@](C1=O)(C)c1[nH]c3c(c1CC2)cccc3
• InChI: InChI=1S/C28H30N4O3/c1-17-11-13-18(14-12-17)29-25(33)21-8-4-6-10-23(21)32-26(34)28(2)24-20(15-16-31(28)27(32)35)19-7-3-5-9-22(19)30-24/h3-10,17-18,30H,11-16H2,1-2H3,(H,29,33)/t17?,18?,28-/m0/s1
• InChIKey: WXLNPUHYXHBBJQ-FIKOSDKTSA-N

名称和登记号

名称

• IUPAC标准名: 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-methylcyclohexyl)benzamide
• IUPAC传统名: 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-methylcyclohexyl)benzamide

登记号

• PubChem SID: 164258887
• PubChem CID: 16400464

理论计算性质

• Acid pKa: 14.149543
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 4.2435427
• LogD (pH = 7.4): 4.243543
• Log P: 4.243543
• 摩尔折射率: 133.4998 cm^3
• 极化性: 52.102047 Å^3
• 极化表面积: 85.51 Å^2
• 可自由旋转的化学键: 3
• 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