7-[(1R,2R)-2-[(1E)-3-fluorooct-1-en-1-yl]-5-(hydroxyimino)cyclopentyl]heptanoic acid; N-cyclohexylcyclohexanamine

• ChemBase编号: 187344
• 分子式: C32H57FN2O3
• 平均质量: 536.8049832
• 单一同位素质量: 536.43532191
• SMILES: C(=C\C(F)CCCCC)/[C@@H]1[C@H](/C(=N/O)/CC1)CCCCCCC(=O)O.N(C1CCCCC1)C1CCCCC1
• Canonical SMILES: C1CCC(CC1)NC1CCCCC1.CCCCCC(/C=C/[C@H]1CC/C(=N\O)/[C@@H]1CCCCCCC(=O)O)F
• InChI: InChI=1S/C20H34FNO3.C12H23N/c1-2-3-6-9-17(21)14-12-16-13-15-19(22-25)18(16)10-7-4-5-8-11-20(23)24;1-3-7-11(8-4-1)13-12-9-5-2-6-10-12/h12,14,16-18,25H,2-11,13,15H2,1H3,(H,23,24);11-13H,1-10H2/b14-12+,22-19?;/t16-,17?,18+;/m0./s1
• InChIKey: COQJJXBOBWLJKQ-MBSSETOCSA-N

名称和登记号

名称

• IUPAC标准名: 7-[(1R,2R)-2-[(1E)-3-fluorooct-1-en-1-yl]-5-(hydroxyimino)cyclopentyl]heptanoic acid; N-cyclohexylcyclohexanamine
• IUPAC传统名: 7-[(1R,2R)-2-[(1E)-3-fluorooct-1-en-1-yl]-5-(hydroxyimino)cyclopentyl]heptanoic acid; dicha

登记号

• PubChem SID: 164243254
• PubChem CID: 52993514

理论计算性质

• Acid pKa: 4.4122763
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 4.519414
• LogD (pH = 7.4): 2.7613306
• Log P: 5.6406207
• 摩尔折射率: 99.0096 cm^3
• 极化性: 38.224167 Å^3
• 极化表面积: 69.89 Å^2
• 可自由旋转的化学键: 15
• 里宾斯基五规则: false

分子性质

产品相关信息

• 成盐信息: Dicyclohexylamine
• 分类: Rare Derivatives of Natural Compounds