4-fluorobenzoic acid 2-[(1R,9S)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]ethyl 4-fluorobenzoate

• ChemBase编号: 185566
• 分子式: C27H26F2N2O5
• 平均质量: 496.5025464
• 单一同位素质量: 496.18097838
• SMILES: n12c([C@@H]3CN(C[C@H](C2)C3)CCOC(=O)c2ccc(cc2)F)cccc1=O.C(=O)(c1ccc(cc1)F)O
• Canonical SMILES: Fc1ccc(cc1)C(=O)O.Fc1ccc(cc1)C(=O)OCCN1C[C@H]2C[C@@H](C1)c1n(C2)c(=O)ccc1
• InChI: InChI=1S/C20H21FN2O3.C7H5FO2/c21-17-6-4-15(5-7-17)20(25)26-9-8-22-11-14-10-16(13-22)18-2-1-3-19(24)23(18)12-14;8-6-3-1-5(2-4-6)7(9)10/h1-7,14,16H,8-13H2;1-4H,(H,9,10)
• InChIKey: QRHMGJKKDNQMGF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-fluorobenzoic acid 2-[(1R,9S)-6-oxo-7,11-diazatricyclo[7.3.1.0^2,^7]trideca-2,4-dien-11-yl]ethyl 4-fluorobenzoate
• IUPAC传统名: 4-fluorobenzoic acid 2-[(1R,9S)-6-oxo-7,11-diazatricyclo[7.3.1.0^2,^7]trideca-2,4-dien-11-yl]ethyl 4-fluorobenzoate

登记号

• PubChem SID: 164241476
• PubChem CID: 52993431

理论计算性质

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.16509517
• LogD (pH = 7.4): 1.5501902
• Log P: 2.051094
• 摩尔折射率: 98.5537 cm^3
• 极化性: 36.594322 Å^3
• 极化表面积: 49.85 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

分子性质

产品相关信息

• 成盐信息: p-Fluorobenzoate
• 简要说明: Rotamers
• 分类: Rare Derivatives of Natural Compounds