(2S)-2-methyl-4-(pyridin-4-ylmethyl)-4,7,17-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),11,13,15-tetraene-3,6-dione

• ChemBase编号: 191140
• 分子式: C21H20N4O2
• 平均质量: 360.4091
• 单一同位素质量: 360.1586259
• SMILES: [C@]12(c3c(c4c([nH]3)cccc4)CCN1C(=O)CN(C2=O)Cc1ccncc1)C
• Canonical SMILES: O=C1CN(Cc2ccncc2)C(=O)[C@]2(N1CCc1c2[nH]c2c1cccc2)C
• InChI: InChI=1S/C21H20N4O2/c1-21-19-16(15-4-2-3-5-17(15)23-19)8-11-25(21)18(26)13-24(20(21)27)12-14-6-9-22-10-7-14/h2-7,9-10,23H,8,11-13H2,1H3/t21-/m0/s1
• InChIKey: ODOGNUMXKQULIG-NRFANRHFSA-N

名称和登记号

名称

• IUPAC标准名: (2S)-2-methyl-4-(pyridin-4-ylmethyl)-4,7,17-triazatetracyclo[8.7.0.0^2,^7.0^1^1,^1^6]heptadeca-1(10),11,13,15-tetraene-3,6-dione
• IUPAC传统名: (2S)-2-methyl-4-(pyridin-4-ylmethyl)-4,7,17-triazatetracyclo[8.7.0.0^2,^7.0^1^1,^1^6]heptadeca-1(10),11,13,15-tetraene-3,6-dione

登记号

• PubChem SID: 164247050
• PubChem CID: 6570157

理论计算性质

• Acid pKa: 15.005488
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.061834
• LogD (pH = 7.4): 1.1698138
• Log P: 1.1714332
• 摩尔折射率: 101.2009 cm^3
• 极化性: 39.907425 Å^3
• 极化表面积: 69.3 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

分子性质

产品相关信息

• 分类: Rare Derivatives of Natural Compounds