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-(6-methylheptan-2-yl)benzamide

• ChemBase编号: 203570
• 分子式: C29H34N4O3
• 平均质量: 486.60526
• 单一同位素质量: 486.26309097
• SMILES: N1(C(=O)N2[C@](C1=O)(c1c(c3c([nH]1)cccc3)CC2)C)c1c(C(=O)NC(CCCC(C)C)C)cccc1
• Canonical SMILES: CC(CCCC(NC(=O)c1ccccc1N1C(=O)N2[C@@](C1=O)(C)c1[nH]c3c(c1CC2)cccc3)C)C
• InChI: InChI=1S/C29H34N4O3/c1-18(2)10-9-11-19(3)30-26(34)22-13-6-8-15-24(22)33-27(35)29(4)25-21(16-17-32(29)28(33)36)20-12-5-7-14-23(20)31-25/h5-8,12-15,18-19,31H,9-11,16-17H2,1-4H3,(H,30,34)/t19?,29-/m0/s1
• InChIKey: MVWIVMIINKHUPA-NEFVBLPJSA-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-(6-methylheptan-2-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-(6-methylheptan-2-yl)benzamide

登记号

• PubChem SID: 164259480
• PubChem CID: 16400803

理论计算性质

• Acid pKa: 14.15283
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 5.0738835
• LogD (pH = 7.4): 5.073884
• Log P: 5.073884
• 摩尔折射率: 139.98 cm^3
• 极化性: 54.675545 Å^3
• 极化表面积: 85.51 Å^2
• 可自由旋转的化学键: 7
• 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