1-(5-{[(3aR,5R,6S,7aS)-5,6-dihydroxy-octahydro-1H-isoindol-2-yl]methyl}-1-methyl-1H-pyrrol-3-yl)ethan-1-one

• ChemBase编号: 313925
• 分子式: C16H24N2O3
• 平均质量: 292.37336
• 单一同位素质量: 292.17869264
• SMILES: c1(cn(c(c1)CN1C[C@H]2[C@@H](C1)C[C@@H]([C@@H](C2)O)O)C)C(=O)C
• Canonical SMILES: O[C@@H]1C[C@H]2CN(C[C@H]2C[C@@H]1O)Cc1cc(cn1C)C(=O)C
• InChI: InChI=1S/C16H24N2O3/c1-10(19)11-3-14(17(2)6-11)9-18-7-12-4-15(20)16(21)5-13(12)8-18/h3,6,12-13,15-16,20-21H,4-5,7-9H2,1-2H3/t12-,13+,15+,16-
• InChIKey: YEXLZIGQLSUFHN-UPUJQMMVSA-N

名称和登记号

名称

• IUPAC标准名: 1-(5-{[(3aR,5R,6S,7aS)-5,6-dihydroxy-octahydro-1H-isoindol-2-yl]methyl}-1-methyl-1H-pyrrol-3-yl)ethan-1-one
• IUPAC传统名: 1-(5-{[(3aR,5R,6S,7aS)-5,6-dihydroxy-octahydroisoindol-2-yl]methyl}-1-methylpyrrol-3-yl)ethanone
• 别名: 1-(5-{[(3aR*,5R*,6S*,7aS*)-5,6-dihydroxyoctahydro-2H-isoindol-2-yl]methyl}-1-methyl-1H-pyrrol-3-yl)ethanone

理论计算性质

JChem

• Acid pKa: 13.892898
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -2.5066612
• LogD (pH = 7.4): -0.77016073
• Log P: -0.20461619
• 摩尔折射率: 81.4515 cm^3
• 极化性: 31.425362 Å^3
• 极化表面积: 65.7 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: -0.91
• LOG S: 0.45
• 极化表面积: 65.7 Å^2
• 可自由旋转的化学键: 3