(3aR,5R,6S,7aS)-2-{[4-(3-hydroxyprop-1-yn-1-yl)phenyl]methyl}-octahydro-1H-isoindole-5,6-diol

• ChemBase编号: 504966
• 分子式: C18H23NO3
• 平均质量: 301.38012
• 单一同位素质量: 301.1677936
• SMILES: N1(C[C@@H]2[C@H](C1)C[C@H]([C@H](C2)O)O)Cc1ccc(C#CCO)cc1
• Canonical SMILES: OCC#Cc1ccc(cc1)CN1C[C@@H]2[C@H](C1)C[C@H]([C@H](C2)O)O
• InChI: InChI=1S/C18H23NO3/c20-7-1-2-13-3-5-14(6-4-13)10-19-11-15-8-17(21)18(22)9-16(15)12-19/h3-6,15-18,20-22H,7-12H2/t15-,16+,17+,18-
• InChIKey: VCFPMETYJAPNSJ-FZDBZEDMSA-N

名称和登记号

名称

• IUPAC标准名: (3aR,5R,6S,7aS)-2-{[4-(3-hydroxyprop-1-yn-1-yl)phenyl]methyl}-octahydro-1H-isoindole-5,6-diol
• IUPAC传统名: (3aR,5R,6S,7aS)-2-{[4-(3-hydroxyprop-1-yn-1-yl)phenyl]methyl}-octahydroisoindole-5,6-diol
• 别名: (3aR*,5R*,6S*,7aS*)-2-[4-(3-hydroxyprop-1-yn-1-yl)benzyl]octahydro-1H-isoindole-5,6-diol

理论计算性质

JChem

• Acid pKa: 13.692699
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): -2.225994
• LogD (pH = 7.4): -0.4926199
• Log P: 0.7206692
• 摩尔折射率: 83.9635 cm^3
• 极化性: 33.241608 Å^3
• 极化表面积: 63.93 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 3
• Log P: 0.75
• LOG S: -1.03
• 极化表面积: 63.93 Å^2
• 可自由旋转的化学键: 4