N-cyclohexyl-2-[(15S)-10-methyl-12,14-dioxo-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6-tetraen-13-yl]benzamide

• ChemBase编号: 211529
• 分子式: C27H28N4O3
• 平均质量: 456.53622
• 单一同位素质量: 456.21614078
• SMILES: N1(C(=O)N2[C@H](C1=O)Cc1c([nH]c3c1cccc3)C2C)c1c(C(=O)NC2CCCCC2)cccc1
• Canonical SMILES: O=C(c1ccccc1N1C(=O)[C@H]2N(C1=O)C(C)c1c(C2)c2ccccc2[nH]1)NC1CCCCC1
• InChI: InChI=1S/C27H28N4O3/c1-16-24-20(18-11-5-7-13-21(18)29-24)15-23-26(33)31(27(34)30(16)23)22-14-8-6-12-19(22)25(32)28-17-9-3-2-4-10-17/h5-8,11-14,16-17,23,29H,2-4,9-10,15H2,1H3,(H,28,32)/t16?,23-/m0/s1
• InChIKey: JQDGAAZBELGTEK-KESSSICBSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclohexyl-2-[(15S)-10-methyl-12,14-dioxo-8,11,13-triazatetracyclo[7.7.0.0^2,^7.0^1^1,^1^5]hexadeca-1(9),2,4,6-tetraen-13-yl]benzamide
• IUPAC传统名: N-cyclohexyl-2-[(15S)-10-methyl-12,14-dioxo-8,11,13-triazatetracyclo[7.7.0.0^2,^7.0^1^1,^1^5]hexadeca-1(9),2,4,6-tetraen-13-yl]benzamide

登记号

• PubChem SID: 164267439
• PubChem CID: 16403918

理论计算性质

• Acid pKa: 12.923816
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 3.9403327
• LogD (pH = 7.4): 3.9403317
• Log P: 3.9403331
• 摩尔折射率: 128.6567 cm^3
• 极化性: 50.261005 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