7-[(1R,2R)-2-[(1E,3R)-3-hydroxyoct-1-en-1-yl]-5-oxocyclopentyl]-N-[3-(2-oxopyrrolidin-1-yl)propyl]heptanamide

• ChemBase编号: 189286
• 分子式: C27H46N2O4
• 平均质量: 462.66514
• 单一同位素质量: 462.34575796
• SMILES: N1(C(=O)CCC1)CCCNC(=O)CCCCCC[C@H]1C(=O)CC[C@@H]1/C=C/[C@H](O)CCCCC
• Canonical SMILES: CCCCC[C@H](/C=C/[C@H]1CCC(=O)[C@@H]1CCCCCCC(=O)NCCCN1CCCC1=O)O
• InChI: InChI=1S/C27H46N2O4/c1-2-3-6-11-23(30)17-15-22-16-18-25(31)24(22)12-7-4-5-8-13-26(32)28-19-10-21-29-20-9-14-27(29)33/h15,17,22-24,30H,2-14,16,18-21H2,1H3,(H,28,32)/b17-15+/t22-,23+,24+/m0/s1
• InChIKey: JMEHZSOEVHJROO-SRZSLSAYSA-N

名称和登记号

名称

• IUPAC标准名: 7-[(1R,2R)-2-[(1E,3R)-3-hydroxyoct-1-en-1-yl]-5-oxocyclopentyl]-N-[3-(2-oxopyrrolidin-1-yl)propyl]heptanamide
• IUPAC传统名: 7-[(1R,2R)-2-[(1E,3R)-3-hydroxyoct-1-en-1-yl]-5-oxocyclopentyl]-N-[3-(2-oxopyrrolidin-1-yl)propyl]heptanamide

登记号

• PubChem SID: 164245196
• PubChem CID: 16397291

理论计算性质

• Acid pKa: 15.747033
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 3.6892822
• LogD (pH = 7.4): 3.689284
• Log P: 3.689284
• 摩尔折射率: 133.6499 cm^3
• 极化性: 51.86791 Å^3
• 极化表面积: 86.71 Å^2
• 可自由旋转的化学键: 17
• 里宾斯基五规则: true

分子性质

产品相关信息

• 分类: Rare Derivatives of Natural Compounds