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

• ChemBase编号: 203688
• 分子式: C30H35N5O3
• 平均质量: 513.6306
• 单一同位素质量: 513.27399001
• SMILES: N1(C(=O)N2[C@](C1=O)(c1c(c3c([nH]1)cccc3)CC2)C)c1c(C(=O)NC2CC(NC(C2)(C)C)(C)C)cccc1
• Canonical SMILES: O=C(c1ccccc1N1C(=O)N2[C@@](C1=O)(C)c1[nH]c3c(c1CC2)cccc3)NC1CC(C)(C)NC(C1)(C)C
• InChI: InChI=1S/C30H35N5O3/c1-28(2)16-18(17-29(3,4)33-28)31-25(36)21-11-7-9-13-23(21)35-26(37)30(5)24-20(14-15-34(30)27(35)38)19-10-6-8-12-22(19)32-24/h6-13,18,32-33H,14-17H2,1-5H3,(H,31,36)/t30-/m0/s1
• InChIKey: ONQAVGULSJCZEC-PMERELPUSA-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-(2,2,6,6-tetramethylpiperidin-4-yl)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-(2,2,6,6-tetramethylpiperidin-4-yl)benzamide

登记号

• PubChem SID: 164259598
• PubChem CID: 16400870

理论计算性质

• Acid pKa: 14.147976
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): -0.037000883
• LogD (pH = 7.4): 0.39942616
• Log P: 3.195315
• 摩尔折射率: 146.2074 cm^3
• 极化性: 57.313652 Å^3
• 极化表面积: 97.54 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: false

分子性质

产品相关信息

• 简要说明: Rotamers
• 分类: Derivatives & analogs of Natural Compounds