2-[(2-{7-[(1R,2R)-2-[(1E,3S)-3-hydroxyoct-1-en-1-yl]-5-oxocyclopentyl]heptanoyl}-1,2,3,4-tetrahydroisoquinolin-1-yl)methyl]-2,3-dihydro-1H-isoindole-1,3-dione

• ChemBase编号: 188962
• 分子式: C38H48N2O5
• 平均质量: 612.79812
• 单一同位素质量: 612.35632265
• SMILES: N1(C(=O)c2c(C1=O)cccc2)CC1N(C(=O)CCCCCC[C@H]2C(=O)CC[C@@H]2/C=C/[C@@H](O)CCCCC)CCc2c1cccc2
• Canonical SMILES: CCCCC[C@@H](/C=C/[C@H]1CCC(=O)[C@@H]1CCCCCCC(=O)N1CCc2c(C1CN1C(=O)c3c(C1=O)cccc3)cccc2)O
• InChI: InChI=1S/C38H48N2O5/c1-2-3-6-14-29(41)22-20-28-21-23-35(42)31(28)16-7-4-5-8-19-36(43)39-25-24-27-13-9-10-15-30(27)34(39)26-40-37(44)32-17-11-12-18-33(32)38(40)45/h9-13,15,17-18,20,22,28-29,31,34,41H,2-8,14,16,19,21,23-26H2,1H3/b22-20+/t28-,29-,31+,34?/m0/s1
• InChIKey: OROYTMBXEOONAU-QXNXNKOVSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(2-{7-[(1R,2R)-2-[(1E,3S)-3-hydroxyoct-1-en-1-yl]-5-oxocyclopentyl]heptanoyl}-1,2,3,4-tetrahydroisoquinolin-1-yl)methyl]-2,3-dihydro-1H-isoindole-1,3-dione
• IUPAC传统名: 2-[(2-{7-[(1R,2R)-2-[(1E,3S)-3-hydroxyoct-1-en-1-yl]-5-oxocyclopentyl]heptanoyl}-3,4-dihydro-1H-isoquinolin-1-yl)methyl]isoindole-1,3-dione

登记号

• PubChem SID: 164244872
• PubChem CID: 16397222

理论计算性质

• Acid pKa: 17.680628
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 6.9501605
• LogD (pH = 7.4): 6.9501615
• Log P: 6.9501615
• 摩尔折射率: 178.3305 cm^3
• 极化性: 68.114624 Å^3
• 极化表面积: 94.99 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

• 分类: Rare Derivatives of Natural Compounds