N-cyclooctyl-4-[(15S)-10-(4-methylphenyl)-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: 215199
• 分子式: C35H36N4O3
• 平均质量: 560.68534
• 单一同位素质量: 560.27874103
• SMILES: N1(C(=O)N2[C@H](C1=O)Cc1c(C2c2ccc(cc2)C)[nH]c2c1cccc2)c1ccc(C(=O)NC2CCCCCCC2)cc1
• Canonical SMILES: Cc1ccc(cc1)C1N2C(=O)N(C(=O)[C@@H]2Cc2c1[nH]c1c2cccc1)c1ccc(cc1)C(=O)NC1CCCCCCC1
• InChI: InChI=1S/C35H36N4O3/c1-22-13-15-23(16-14-22)32-31-28(27-11-7-8-12-29(27)37-31)21-30-34(41)38(35(42)39(30)32)26-19-17-24(18-20-26)33(40)36-25-9-5-3-2-4-6-10-25/h7-8,11-20,25,30,32,37H,2-6,9-10,21H2,1H3,(H,36,40)/t30-,32?/m0/s1
• InChIKey: YIAFXAHTZHCJKF-TZYYSAMKSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclooctyl-4-[(15S)-10-(4-methylphenyl)-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-cyclooctyl-4-[(15S)-10-(4-methylphenyl)-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: 164271109
• PubChem CID: 16405822

理论计算性质

• Acid pKa: 12.918118
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 6.7105556
• LogD (pH = 7.4): 6.7105556
• Log P: 6.710557
• 摩尔折射率: 162.7639 cm^3
• 极化性: 63.469193 Å^3
• 极化表面积: 85.51 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: false

分子性质

产品相关信息

• 分类: Derivatives & analogs of Natural Compounds