3-(4-fluorophenyl)-4-oxo-4H-chromen-7-yl 6-[(2R)-2-{[(2R)-2,6-diazaniumylhexyl]amino}propanamido]hexanoate ditrifluoroacetate

• ChemBase编号: 181495
• 分子式: C34H41F7N4O9
• 平均质量: 782.6995624
• 单一同位素质量: 782.27617645
• SMILES: c1(c(=O)c2c(oc1)cc(OC(=O)CCCCCNC(=O)[C@H](NC[C@H]([NH3+])CCCC[NH3+])C)cc2)c1ccc(cc1)F.C(C(=O)[O-])(F)(F)F.C(C(=O)[O-])(F)(F)F
• Canonical SMILES: [O-]C(=O)C(F)(F)F.[O-]C(=O)C(F)(F)F.[NH3+]CCCC[C@H](CN[C@@H](C(=O)NCCCCCC(=O)Oc1ccc2c(c1)occ(c2=O)c1ccc(cc1)F)C)[NH3+]
• InChI: InChI=1S/C30H39FN4O5.2C2HF3O2/c1-20(35-18-23(33)7-4-5-15-32)30(38)34-16-6-2-3-8-28(36)40-24-13-14-25-27(17-24)39-19-26(29(25)37)21-9-11-22(31)12-10-21;2*3-2(4,5)1(6)7/h9-14,17,19-20,23,35H,2-8,15-16,18,32-33H2,1H3,(H,34,38);2*(H,6,7)/t20-,23-;;/m1../s1
• InChIKey: HSVCIUUIENCVQE-LRHYEEQISA-N

名称和登记号

名称

• IUPAC标准名: 3-(4-fluorophenyl)-4-oxo-4H-chromen-7-yl 6-[(2R)-2-{[(2R)-2,6-diazaniumylhexyl]amino}propanamido]hexanoate ditrifluoroacetate
• IUPAC传统名: 3-(4-fluorophenyl)-4-oxochromen-7-yl 6-[(2R)-2-{[(2R)-2,6-diammoniohexyl]amino}propanamido]hexanoate ditrifluoroacetate

登记号

• PubChem SID: 164237405
• PubChem CID: 52993186

理论计算性质

• Acid pKa: 15.265841
• 质子受体: 5
• 质子供体: 4
• LogD (pH = 5.5): -4.177651
• LogD (pH = 7.4): -1.6976457
• Log P: 2.9619646
• 摩尔折射率: 173.4435 cm^3
• 极化性: 58.974033 Å^3
• 极化表面积: 149.01 Å^2
• 可自由旋转的化学键: 19
• 里宾斯基五规则: false

分子性质

产品相关信息

• 成盐信息: 2 CF3COO-
• 分类: Rare Derivatives of Natural Compounds