(2S)-4-methyl-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-pentylpentanamide

• ChemBase编号: 210814
• 分子式: C25H34N4O3
• 平均质量: 438.56246
• 单一同位素质量: 438.26309097
• SMILES: N1(C(=O)N2[C@](C1=O)(c1c(c3c([nH]1)cccc3)CC2)C)[C@H](C(=O)NCCCCC)CC(C)C
• Canonical SMILES: CCCCCNC(=O)[C@@H](N1C(=O)N2[C@@](C1=O)(C)c1[nH]c3c(c1CC2)cccc3)CC(C)C
• InChI: InChI=1S/C25H34N4O3/c1-5-6-9-13-26-22(30)20(15-16(2)3)29-23(31)25(4)21-18(12-14-28(25)24(29)32)17-10-7-8-11-19(17)27-21/h7-8,10-11,16,20,27H,5-6,9,12-15H2,1-4H3,(H,26,30)/t20-,25-/m0/s1
• InChIKey: PSOZGBXLJXJJBO-CPJSRVTESA-N

名称和登记号

名称

• IUPAC标准名: (2S)-4-methyl-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-pentylpentanamide
• IUPAC传统名: (2S)-4-methyl-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-pentylpentanamide

登记号

• PubChem SID: 164266724
• PubChem CID: 16403503

理论计算性质

• Acid pKa: 14.889335
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 3.9110374
• LogD (pH = 7.4): 3.9110374
• Log P: 3.9110374
• 摩尔折射率: 123.6299 cm^3
• 极化性: 48.996414 Å^3
• 极化表面积: 85.51 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

分子性质

产品相关信息

• 分类: Derivatives & analogs of Natural Compounds