N-cyclohexyl-4-[(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]benzamide

• ChemBase编号: 199227
• 分子式: C27H28N4O3
• 平均质量: 456.53622
• 单一同位素质量: 456.21614078
• SMILES: [C@@]12(N(C(=O)N(C2=O)c2ccc(C(=O)NC3CCCCC3)cc2)CCc2c1[nH]c1c2cccc1)C
• Canonical SMILES: O=C(c1ccc(cc1)N1C(=O)N2[C@@](C1=O)(C)c1[nH]c3c(c1CC2)cccc3)NC1CCCCC1
• InChI: InChI=1S/C27H28N4O3/c1-27-23-21(20-9-5-6-10-22(20)29-23)15-16-30(27)26(34)31(25(27)33)19-13-11-17(12-14-19)24(32)28-18-7-3-2-4-8-18/h5-6,9-14,18,29H,2-4,7-8,15-16H2,1H3,(H,28,32)/t27-/m0/s1
• InChIKey: JLUYMCKNRPDSGV-MHZLTWQESA-N

名称和登记号

名称

• IUPAC标准名: N-cyclohexyl-4-[(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]benzamide
• IUPAC传统名: N-cyclohexyl-4-[(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]benzamide

登记号

• PubChem SID: 164255137
• PubChem CID: 6568947

理论计算性质

• Acid pKa: 14.513807
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 3.9565227
• LogD (pH = 7.4): 3.956524
• Log P: 3.956524
• 摩尔折射率: 128.9512 cm^3
• 极化性: 50.25745 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