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

• ChemBase编号: 203456
• 分子式: C25H23F3N4O3
• 平均质量: 484.4703296
• 单一同位素质量: 484.17222528
• SMILES: [C@]12(N(C(=O)N(C1=O)[C@H](C(=O)NCc1ccc(C(F)(F)F)cc1)C)CCc1c2[nH]c2c1cccc2)C
• Canonical SMILES: O=C([C@@H](N1C(=O)N2[C@@](C1=O)(C)c1[nH]c3c(c1CC2)cccc3)C)NCc1ccc(cc1)C(F)(F)F
• InChI: InChI=1S/C25H23F3N4O3/c1-14(21(33)29-13-15-7-9-16(10-8-15)25(26,27)28)32-22(34)24(2)20-18(11-12-31(24)23(32)35)17-5-3-4-6-19(17)30-20/h3-10,14,30H,11-13H2,1-2H3,(H,29,33)/t14-,24-/m0/s1
• InChIKey: CZVMUVJLJLKJRC-BSEYFRJRSA-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-{[4-(trifluoromethyl)phenyl]methyl}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-{[4-(trifluoromethyl)phenyl]methyl}propanamide

登记号

• PubChem SID: 164259366
• PubChem CID: 16400751

理论计算性质

• Acid pKa: 13.736816
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 3.490781
• LogD (pH = 7.4): 3.490781
• Log P: 3.490781
• 摩尔折射率: 122.068 cm^3
• 极化性: 46.72384 Å^3
• 极化表面积: 85.51 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

• 分类: Derivatives & analogs of Natural Compounds