(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-[3-(propan-2-yloxy)propyl]pentanamide

• ChemBase编号: 209967
• 分子式: C26H36N4O4
• 平均质量: 468.58844
• 单一同位素质量: 468.27365565
• SMILES: N1(C(=O)N2[C@](C1=O)(c1c(c3c([nH]1)cccc3)CC2)C)[C@H](C(=O)NCCCOC(C)C)CC(C)C
• Canonical SMILES: CC(OCCCNC(=O)[C@@H](N1C(=O)N2[C@@](C1=O)(C)c1[nH]c3c(c1CC2)cccc3)CC(C)C)C
• InChI: InChI=1S/C26H36N4O4/c1-16(2)15-21(23(31)27-12-8-14-34-17(3)4)30-24(32)26(5)22-19(11-13-29(26)25(30)33)18-9-6-7-10-20(18)28-22/h6-7,9-10,16-17,21,28H,8,11-15H2,1-5H3,(H,27,31)/t21-,26-/m0/s1
• InChIKey: WPTVBPVYMMXSNO-LVXARBLLSA-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-[3-(propan-2-yloxy)propyl]pentanamide
• IUPAC传统名: (2S)-N-(3-isopropoxypropyl)-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]pentanamide

登记号

• PubChem SID: 164265877
• PubChem CID: 16403050

理论计算性质

• Acid pKa: 14.876947
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.928937
• LogD (pH = 7.4): 2.928937
• Log P: 2.928937
• 摩尔折射率: 130.2316 cm^3
• 极化性: 51.531723 Å^3
• 极化表面积: 94.74 Å^2
• 可自由旋转的化学键: 9
• 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