methyl 6-[(3aR,5S,6S,7aS)-5,6-dihydroxy-octahydro-1H-isoindol-2-yl]-5-cyano-2-methylpyridine-3-carboxylate

• ChemBase编号: 559430
• 分子式: C17H21N3O4
• 平均质量: 331.36634
• 单一同位素质量: 331.15320617
• SMILES: N1(c2nc(c(cc2C#N)C(=O)OC)C)C[C@H]2[C@@H](C1)C[C@@H]([C@H](C2)O)O
• Canonical SMILES: COC(=O)c1cc(C#N)c(nc1C)N1C[C@@H]2[C@H](C1)C[C@@H]([C@H](C2)O)O
• InChI: InChI=1S/C17H21N3O4/c1-9-13(17(23)24-2)3-10(6-18)16(19-9)20-7-11-4-14(21)15(22)5-12(11)8-20/h3,11-12,14-15,21-22H,4-5,7-8H2,1-2H3/t11-,12+,14-,15-/m0/s1
• InChIKey: OSTYGVSYCPRQRY-NEBZKDRISA-N

名称和登记号

名称

• IUPAC标准名: methyl 6-[(3aR,5S,6S,7aS)-5,6-dihydroxy-octahydro-1H-isoindol-2-yl]-5-cyano-2-methylpyridine-3-carboxylate
• IUPAC传统名: methyl 6-[(3aR,5S,6S,7aS)-5,6-dihydroxy-octahydroisoindol-2-yl]-5-cyano-2-methylpyridine-3-carboxylate
• 别名: methyl 5-cyano-6-[(3aR*,5S*,6S*,7aS*)-5,6-dihydroxyoctahydro-2H-isoindol-2-yl]-2-methylnicotinate

理论计算性质

JChem

• Acid pKa: 13.897201
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 0.5484388
• LogD (pH = 7.4): 0.548549
• Log P: 0.5485505
• 摩尔折射率: 87.8966 cm^3
• 极化性: 33.175846 Å^3
• 极化表面积: 106.68 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: 6
• 质子供体: 2
• Log P: 1.11
• LOG S: -2.83
• 极化表面积: 106.68 Å^2
• 可自由旋转的化学键: 3