(2S)-N-(furan-2-ylmethyl)-3-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]butanamide

• ChemBase编号: 208522
• 分子式: C24H26N4O4
• 平均质量: 434.48764
• 单一同位素质量: 434.19540533
• SMILES: [C@]12(N(C(=O)N(C1=O)[C@H](C(=O)NCc1occc1)C(C)C)CCc1c2[nH]c2c1cccc2)C
• Canonical SMILES: CC([C@H](N1C(=O)N2[C@@](C1=O)(C)c1[nH]c3c(c1CC2)cccc3)C(=O)NCc1ccco1)C
• InChI: InChI=1S/C24H26N4O4/c1-14(2)19(21(29)25-13-15-7-6-12-32-15)28-22(30)24(3)20-17(10-11-27(24)23(28)31)16-8-4-5-9-18(16)26-20/h4-9,12,14,19,26H,10-11,13H2,1-3H3,(H,25,29)/t19-,24-/m0/s1
• InChIKey: RZLQVWRMJJDCKY-CYFREDJKSA-N

名称和登记号

名称

• IUPAC标准名: (2S)-N-(furan-2-ylmethyl)-3-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]butanamide
• IUPAC传统名: (2S)-N-(furan-2-ylmethyl)-3-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]butanamide

登记号

• PubChem SID: 164264432
• PubChem CID: 16402294

理论计算性质

• Acid pKa: 13.133823
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.5606747
• LogD (pH = 7.4): 2.560674
• Log P: 2.5606747
• 摩尔折射率: 117.4808 cm^3
• 极化性: 46.252728 Å^3
• 极化表面积: 98.65 Å^2
• 可自由旋转的化学键: 5
• 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