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]-N-(6-methylheptan-2-yl)benzamide

• ChemBase编号: 212306
• 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@H](C1=O)Cc1c([nH]c3c1cccc3)C2C)c1c(C(=O)NC(CCCC(C)C)C)cccc1
• Canonical SMILES: CC(CCCC(NC(=O)c1ccccc1N1C(=O)[C@H]2N(C1=O)C(C)c1c(C2)c2ccccc2[nH]1)C)C
• InChI: InChI=1S/C29H34N4O3/c1-17(2)10-9-11-18(3)30-27(34)21-13-6-8-15-24(21)33-28(35)25-16-22-20-12-5-7-14-23(20)31-26(22)19(4)32(25)29(33)36/h5-8,12-15,17-19,25,31H,9-11,16H2,1-4H3,(H,30,34)/t18?,19?,25-/m0/s1
• InChIKey: KDNMPUYOFPEXIU-BRVOVERQSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164268216
• PubChem CID: 16404380

理论计算性质

• Acid pKa: 12.924008
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 5.0576925
• LogD (pH = 7.4): 5.0576916
• Log P: 5.057693
• 摩尔折射率: 139.6855 cm^3
• 极化性: 54.6768 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

• 分类: Derivatives & analogs of Natural Compounds