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-3-ylmethyl)benzamide

• ChemBase编号: 203508
• 分子式: C27H23N5O3
• 平均质量: 465.50322
• 单一同位素质量: 465.18008962
• SMILES: N1(C(=O)N2[C@](C1=O)(c1c(c3c([nH]1)cccc3)CC2)C)c1c(C(=O)NCc2cnccc2)cccc1
• Canonical SMILES: O=C(c1ccccc1N1C(=O)N2[C@@](C1=O)(C)c1[nH]c3c(c1CC2)cccc3)NCc1cccnc1
• InChI: InChI=1S/C27H23N5O3/c1-27-23-19(18-8-2-4-10-21(18)30-23)12-14-31(27)26(35)32(25(27)34)22-11-5-3-9-20(22)24(33)29-16-17-7-6-13-28-15-17/h2-11,13,15,30H,12,14,16H2,1H3,(H,29,33)/t27-/m0/s1
• InChIKey: UNBJNAKLJZYKGJ-MHZLTWQESA-N

名称和登记号

名称

• IUPAC标准名: 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-3-ylmethyl)benzamide
• IUPAC传统名: 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-3-ylmethyl)benzamide

登记号

• PubChem SID: 164259418
• PubChem CID: 6571242

理论计算性质

• Acid pKa: 13.974105
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.5915258
• LogD (pH = 7.4): 2.6630404
• Log P: 2.6640542
• 摩尔折射率: 130.3927 cm^3
• 极化性: 50.472797 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

• 简要说明: Rotamers
• 分类: Derivatives & analogs of Natural Compounds