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]-N-(2,2,6,6-tetramethylpiperidin-4-yl)benzamide

• ChemBase编号: 214803
• 分子式: C36H39N5O3
• 平均质量: 589.72656
• 单一同位素质量: 589.30529013
• SMILES: N1(C(=O)N2[C@H](C1=O)Cc1c(C2c2ccc(cc2)C)[nH]c2c1cccc2)c1ccc(C(=O)NC2CC(NC(C2)(C)C)(C)C)cc1
• Canonical SMILES: Cc1ccc(cc1)C1N2C(=O)N(C(=O)[C@@H]2Cc2c1[nH]c1c2cccc1)c1ccc(cc1)C(=O)NC1CC(C)(C)NC(C1)(C)C
• InChI: InChI=1S/C36H39N5O3/c1-21-10-12-22(13-11-21)31-30-27(26-8-6-7-9-28(26)38-30)18-29-33(43)40(34(44)41(29)31)25-16-14-23(15-17-25)32(42)37-24-19-35(2,3)39-36(4,5)20-24/h6-17,24,29,31,38-39H,18-20H2,1-5H3,(H,37,42)/t29-,31?/m0/s1
• InChIKey: IECYCWYPYVSVFX-QHSFNAQHSA-N

名称和登记号

名称

• IUPAC标准名: 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]-N-(2,2,6,6-tetramethylpiperidin-4-yl)benzamide
• IUPAC传统名: 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]-N-(2,2,6,6-tetramethylpiperidin-4-yl)benzamide

登记号

• PubChem SID: 164270713
• PubChem CID: 16405479

理论计算性质

• Acid pKa: 12.919339
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 1.8278942
• LogD (pH = 7.4): 2.2643197
• Log P: 5.0602107
• 摩尔折射率: 170.8181 cm^3
• 极化性: 66.83815 Å^3
• 极化表面积: 97.54 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