(2S)-2-[(2S)-12-methoxy-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-(pyridin-2-ylmethyl)propanamide

• ChemBase编号: 206704
• 分子式: C24H25N5O4
• 平均质量: 447.4864
• 单一同位素质量: 447.19065431
• SMILES: [C@]12(N(C(=O)N(C1=O)[C@H](C(=O)NCc1ncccc1)C)CCc1c2[nH]c2c1cc(cc2)OC)C
• Canonical SMILES: COc1ccc2c(c1)c1CCN3[C@](c1[nH]2)(C)C(=O)N(C3=O)[C@H](C(=O)NCc1ccccn1)C
• InChI: InChI=1S/C24H25N5O4/c1-14(21(30)26-13-15-6-4-5-10-25-15)29-22(31)24(2)20-17(9-11-28(24)23(29)32)18-12-16(33-3)7-8-19(18)27-20/h4-8,10,12,14,27H,9,11,13H2,1-3H3,(H,26,30)/t14-,24-/m0/s1
• InChIKey: OUWOGMXJWCPEKY-BSEYFRJRSA-N

名称和登记号

名称

• IUPAC标准名: (2S)-2-[(2S)-12-methoxy-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-(pyridin-2-ylmethyl)propanamide
• IUPAC传统名: (2S)-2-[(2S)-12-methoxy-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-(pyridin-2-ylmethyl)propanamide

登记号

• PubChem SID: 164262614
• PubChem CID: 16401668

理论计算性质

• Acid pKa: 13.3322735
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.3010794
• LogD (pH = 7.4): 1.318829
• Log P: 1.3190609
• 摩尔折射率: 119.8784 cm^3
• 极化性: 47.326286 Å^3
• 极化表面积: 107.63 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