1-[(3aR,5S,6S,7aS)-5,6-dihydroxy-octahydro-1H-isoindol-2-yl]-3-{3-methyl-3H-imidazo[4,5-b]pyridin-2-yl}propan-1-one

• ChemBase编号: 351814
• 分子式: C18H24N4O3
• 平均质量: 344.40816
• 单一同位素质量: 344.18484065
• SMILES: n1(c(nc2c1nccc2)CCC(=O)N1C[C@@H]2[C@H](C1)C[C@@H]([C@H](C2)O)O)C
• Canonical SMILES: O[C@H]1C[C@@H]2CN(C[C@@H]2C[C@@H]1O)C(=O)CCc1nc2c(n1C)nccc2
• InChI: InChI=1S/C18H24N4O3/c1-21-16(20-13-3-2-6-19-18(13)21)4-5-17(25)22-9-11-7-14(23)15(24)8-12(11)10-22/h2-3,6,11-12,14-15,23-24H,4-5,7-10H2,1H3/t11-,12+,14-,15-/m0/s1
• InChIKey: JKYDNLCGDMYEGV-NEBZKDRISA-N

名称和登记号

名称

• IUPAC标准名: 1-[(3aR,5S,6S,7aS)-5,6-dihydroxy-octahydro-1H-isoindol-2-yl]-3-{3-methyl-3H-imidazo[4,5-b]pyridin-2-yl}propan-1-one
• IUPAC传统名: 1-[(3aR,5S,6S,7aS)-5,6-dihydroxy-octahydroisoindol-2-yl]-3-{3-methylimidazo[4,5-b]pyridin-2-yl}propan-1-one
• 别名: (3aR*,5S*,6S*,7aS*)-2-[3-(3-methyl-3H-imidazo[4,5-b]pyridin-2-yl)propanoyl]octahydro-1H-isoindole-5,6-diol

理论计算性质

JChem

• 摩尔折射率: 91.5255 cm^3
• 极化性: 36.12181 Å^3
• 极化表面积: 91.48 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true
• Acid pKa: 13.8972
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.679414
• LogD (pH = 7.4): -0.67916423
• Log P: -0.6791609

Provided by Chembridge

• 极化表面积: 91.48 Å^2
• 可自由旋转的化学键: 3
• 质子受体: 5
• 质子供体: 2
• Log P: -0.47
• LOG S: -2.62