(2S)-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-(pyridin-4-ylmethyl)propanamide

• ChemBase编号: 203290
• 分子式: C23H23N5O3
• 平均质量: 417.46042
• 单一同位素质量: 417.18008962
• SMILES: [C@]12(N(C(=O)N(C1=O)[C@H](C(=O)NCc1ccncc1)C)CCc1c2[nH]c2c1cccc2)C
• Canonical SMILES: O=C([C@@H](N1C(=O)N2[C@@](C1=O)(C)c1[nH]c3c(c1CC2)cccc3)C)NCc1ccncc1
• InChI: InChI=1S/C23H23N5O3/c1-14(20(29)25-13-15-7-10-24-11-8-15)28-21(30)23(2)19-17(9-12-27(23)22(28)31)16-5-3-4-6-18(16)26-19/h3-8,10-11,14,26H,9,12-13H2,1-2H3,(H,25,29)/t14-,23-/m0/s1
• InChIKey: FZRPTKLSIOUICD-PSLXWICFSA-N

名称和登记号

名称

• IUPAC标准名: (2S)-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-(pyridin-4-ylmethyl)propanamide
• IUPAC传统名: (2S)-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-(pyridin-4-ylmethyl)propanamide

登记号

• PubChem SID: 164259200
• PubChem CID: 7069741

理论计算性质

• Acid pKa: 14.657249
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.2855734
• LogD (pH = 7.4): 1.3936392
• Log P: 1.3952602
• 摩尔折射率: 113.9374 cm^3
• 极化性: 44.799717 Å^3
• 极化表面积: 98.4 Å^2
• 可自由旋转的化学键: 4
• 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