5-{5-[(2S)-butan-2-yl]-1,2,4-oxadiazol-3-yl}-2-methanesulfonyl-6-methyl-1,2,3,4-tetrahydro-2,7-naphthyridine

• ChemBase编号: 607863
• 分子式: C16H22N4O3S
• 平均质量: 350.43588
• 单一同位素质量: 350.14126158
• SMILES: c1(nc(on1)[C@H](CC)C)c1c2c(CN(S(=O)(=O)C)CC2)cnc1C
• Canonical SMILES: CC[C@@H](c1onc(n1)c1c(C)ncc2c1CCN(C2)S(=O)(=O)C)C
• InChI: InChI=1S/C16H22N4O3S/c1-5-10(2)16-18-15(19-23-16)14-11(3)17-8-12-9-20(24(4,21)22)7-6-13(12)14/h8,10H,5-7,9H2,1-4H3/t10-/m0/s1
• InChIKey: GUPNKKGGZKPXBM-JTQLQIEISA-N

名称和登记号

名称

• IUPAC标准名: 5-{5-[(2S)-butan-2-yl]-1,2,4-oxadiazol-3-yl}-2-methanesulfonyl-6-methyl-1,2,3,4-tetrahydro-2,7-naphthyridine
• IUPAC传统名: 5-{5-[(2S)-butan-2-yl]-1,2,4-oxadiazol-3-yl}-2-methanesulfonyl-6-methyl-3,4-dihydro-1H-2,7-naphthyridine
• 别名: 6-methyl-5-{5-[(1S)-1-methylpropyl]-1,2,4-oxadiazol-3-yl}-2-(methylsulfonyl)-1,2,3,4-tetrahydro-2,7-naphthyridine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.8123574
• LogD (pH = 7.4): 1.835211
• Log P: 1.8355108
• 摩尔折射率: 102.4874 cm^3
• 极化性: 35.856075 Å^3
• 极化表面积: 89.19 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: 0
• Log P: 1.13
• LOG S: -2.72
• 极化表面积: 89.19 Å^2
• 可自由旋转的化学键: 3