(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-{[4-(trifluoromethyl)phenyl]methyl}propanamide

• ChemBase编号: 206709
• 分子式: C26H25F3N4O4
• 平均质量: 514.4963096
• 单一同位素质量: 514.18278996
• SMILES: [C@]12(N(C(=O)N(C1=O)[C@H](C(=O)NCc1ccc(C(F)(F)F)cc1)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)NCc1ccc(cc1)C(F)(F)F)C
• InChI: InChI=1S/C26H25F3N4O4/c1-14(22(34)30-13-15-4-6-16(7-5-15)26(27,28)29)33-23(35)25(2)21-18(10-11-32(25)24(33)36)19-12-17(37-3)8-9-20(19)31-21/h4-9,12,14,31H,10-11,13H2,1-3H3,(H,30,34)/t14-,25-/m0/s1
• InChIKey: NOMDMUOYAWANBP-SXBQZSJRSA-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-{[4-(trifluoromethyl)phenyl]methyl}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-{[4-(trifluoromethyl)phenyl]methyl}propanamide

登记号

• PubChem SID: 164262619
• PubChem CID: 16401670

理论计算性质

• Acid pKa: 13.667015
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 3.3331099
• LogD (pH = 7.4): 3.3331096
• Log P: 3.3331099
• 摩尔折射率: 128.5312 cm^3
• 极化性: 49.27423 Å^3
• 极化表面积: 94.74 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: false

分子性质

产品相关信息

• 分类: Rare Derivatives of Natural Compounds