4-({7-[(1R,2R)-2-[(1E,3S)-3-hydroxyoct-1-en-1-yl]-5-oxocyclopentyl]heptanamido}methyl)cyclohexane-1-carboxylic acid; N-cyclohexylcyclohexanamine

• ChemBase编号: 202175
• 分子式: C40H70N2O5
• 平均质量: 658.9942
• 单一同位素质量: 658.52847335
• SMILES: C(=O)(C1CCC(CNC(=O)CCCCCC[C@H]2C(=O)CC[C@@H]2/C=C/[C@@H](O)CCCCC)CC1)O.N(C1CCCCC1)C1CCCCC1
• Canonical SMILES: C1CCC(CC1)NC1CCCCC1.CCCCC[C@@H](/C=C/[C@H]1CCC(=O)[C@@H]1CCCCCCC(=O)NCC1CCC(CC1)C(=O)O)O
• InChI: InChI=1S/C28H47NO5.C12H23N/c1-2-3-6-9-24(30)18-16-22-17-19-26(31)25(22)10-7-4-5-8-11-27(32)29-20-21-12-14-23(15-13-21)28(33)34;1-3-7-11(8-4-1)13-12-9-5-2-6-10-12/h16,18,21-25,30H,2-15,17,19-20H2,1H3,(H,29,32)(H,33,34);11-13H,1-10H2/b18-16+;/t21?,22-,23?,24-,25+;/m0./s1
• InChIKey: MVGUGXGNYROJIU-IIASZPGLSA-N

名称和登记号

名称

• IUPAC标准名: 4-({7-[(1R,2R)-2-[(1E,3S)-3-hydroxyoct-1-en-1-yl]-5-oxocyclopentyl]heptanamido}methyl)cyclohexane-1-carboxylic acid; N-cyclohexylcyclohexanamine
• IUPAC传统名: 4-({7-[(1R,2R)-2-[(1E,3S)-3-hydroxyoct-1-en-1-yl]-5-oxocyclopentyl]heptanamido}methyl)cyclohexane-1-carboxylic acid; dicha

登记号

• PubChem SID: 164258085
• PubChem CID: 44662046

理论计算性质

• 极化性: 53.015408 Å^3
• 极化表面积: 103.7 Å^2
• 可自由旋转的化学键: 18
• 里宾斯基五规则: false
• Acid pKa: 4.4166203
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): 4.377512
• LogD (pH = 7.4): 2.6186528
• Log P: 5.49381
• 摩尔折射率: 135.5838 cm^3

分子性质

产品相关信息

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