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-3-ylmethyl)benzamide

• ChemBase编号: 203667
• 分子式: C28H25N5O4
• 平均质量: 495.5292
• 单一同位素质量: 495.19065431
• SMILES: N1(C(=O)N2[C@](C1=O)(c1c(c3c([nH]1)ccc(c3)OC)CC2)C)c1c(C(=O)NCc2cnccc2)cccc1
• Canonical SMILES: COc1ccc2c(c1)c1CCN3[C@](c1[nH]2)(C)C(=O)N(C3=O)c1ccccc1C(=O)NCc1cccnc1
• InChI: InChI=1S/C28H25N5O4/c1-28-24-19(21-14-18(37-2)9-10-22(21)31-24)11-13-32(28)27(36)33(26(28)35)23-8-4-3-7-20(23)25(34)30-16-17-6-5-12-29-15-17/h3-10,12,14-15,31H,11,13,16H2,1-2H3,(H,30,34)/t28-/m0/s1
• InChIKey: ZMUDURJVHKHGAQ-NDEPHWFRSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164259577
• PubChem CID: 6571321

理论计算性质

• Acid pKa: 13.996183
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 2.4338546
• LogD (pH = 7.4): 2.5053692
• Log P: 2.5063827
• 摩尔折射率: 136.8559 cm^3
• 极化性: 52.992393 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

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