N-[cyclopropyl(4-methoxyphenyl)methyl]-7-[(1R,2R)-2-[(1E,3S)-3-hydroxyoct-1-en-1-yl]-5-oxocyclopentyl]heptanamide

• ChemBase编号: 189205
• 分子式: C31H47NO4
• 平均质量: 497.70918
• 单一同位素质量: 497.35050899
• SMILES: C1(C(NC(=O)CCCCCC[C@H]2C(=O)CC[C@@H]2/C=C/[C@@H](O)CCCCC)c2ccc(cc2)OC)CC1
• Canonical SMILES: CCCCC[C@@H](/C=C/[C@H]1CCC(=O)[C@@H]1CCCCCCC(=O)NC(c1ccc(cc1)OC)C1CC1)O
• InChI: InChI=1S/C31H47NO4/c1-3-4-7-10-26(33)19-15-23-18-22-29(34)28(23)11-8-5-6-9-12-30(35)32-31(24-13-14-24)25-16-20-27(36-2)21-17-25/h15-17,19-21,23-24,26,28,31,33H,3-14,18,22H2,1-2H3,(H,32,35)/b19-15+/t23-,26-,28+,31?/m0/s1
• InChIKey: IYDNDHPDBKEZBK-IHQRLIEPSA-N

名称和登记号

名称

• IUPAC标准名: N-[cyclopropyl(4-methoxyphenyl)methyl]-7-[(1R,2R)-2-[(1E,3S)-3-hydroxyoct-1-en-1-yl]-5-oxocyclopentyl]heptanamide
• IUPAC传统名: N-[cyclopropyl(4-methoxyphenyl)methyl]-7-[(1R,2R)-2-[(1E,3S)-3-hydroxyoct-1-en-1-yl]-5-oxocyclopentyl]heptanamide

登记号

• PubChem SID: 164245115
• PubChem CID: 16397272

理论计算性质

• Acid pKa: 15.360588
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 6.563926
• LogD (pH = 7.4): 6.5639286
• Log P: 6.5639286
• 摩尔折射率: 146.2869 cm^3
• 极化性: 57.245792 Å^3
• 极化表面积: 75.63 Å^2
• 可自由旋转的化学键: 17
• 里宾斯基五规则: false

分子性质

产品相关信息

• 分类: Rare Derivatives of Natural Compounds