[(4aS,8aR)-6-{[2-methyl-5-(1,2-oxazol-5-yl)furan-3-yl]sulfonyl}-decahydro-1,6-naphthyridin-4a-yl]methanol

• ChemBase编号: 324284
• 分子式: C17H23N3O5S
• 平均质量: 381.44662
• 单一同位素质量: 381.13584185
• SMILES: S(=O)(=O)(c1cc(oc1C)c1oncc1)N1C[C@@]2([C@@H](CC1)NCCC2)CO
• Canonical SMILES: OC[C@@]12CCCN[C@@H]2CCN(C1)S(=O)(=O)c1cc(oc1C)c1ccno1
• InChI: InChI=1S/C17H23N3O5S/c1-12-15(9-14(24-12)13-3-7-19-25-13)26(22,23)20-8-4-16-17(10-20,11-21)5-2-6-18-16/h3,7,9,16,18,21H,2,4-6,8,10-11H2,1H3/t16-,17-/m1/s1
• InChIKey: BXNBVEULVBIFLS-IAGOWNOFSA-N

名称和登记号

名称

• IUPAC标准名: [(4aS,8aR)-6-{[2-methyl-5-(1,2-oxazol-5-yl)furan-3-yl]sulfonyl}-decahydro-1,6-naphthyridin-4a-yl]methanol
• IUPAC传统名: [(4aS,8aR)-6-[2-methyl-5-(1,2-oxazol-5-yl)furan-3-ylsulfonyl]-octahydro-1,6-naphthyridin-4a-yl]methanol
• 别名: [(4aS*,8aR*)-6-{[5-(5-isoxazolyl)-2-methyl-3-furyl]sulfonyl}octahydro-1,6-naphthyridin-4a(2H)-yl]methanol

理论计算性质

JChem

• Acid pKa: 15.021589
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -3.6778357
• LogD (pH = 7.4): -2.779292
• Log P: -0.47609347
• 摩尔折射率: 95.5654 cm^3
• 极化性: 38.517353 Å^3
• 极化表面积: 108.81 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: 7
• 质子供体: 2
• Log P: 0.9
• LOG S: -1.74
• 极化表面积: 108.81 Å^2
• 可自由旋转的化学键: 3