(4aR,8aR)-2-(3,6-dimethylpyrazin-2-yl)-7-methanesulfonyl-decahydro-2,7-naphthyridin-4a-ol

• ChemBase编号: 490058
• 分子式: C15H24N4O3S
• 平均质量: 340.44106
• 单一同位素质量: 340.15691165
• SMILES: S(=O)(=O)(N1C[C@@H]2[C@@](CCN(c3nc(cnc3C)C)C2)(CC1)O)C
• Canonical SMILES: Cc1cnc(c(n1)N1CC[C@@]2([C@H](C1)CN(CC2)S(=O)(=O)C)O)C
• InChI: InChI=1S/C15H24N4O3S/c1-11-8-16-12(2)14(17-11)18-6-4-15(20)5-7-19(23(3,21)22)10-13(15)9-18/h8,13,20H,4-7,9-10H2,1-3H3/t13-,15-/m1/s1
• InChIKey: ZXSZEEMBQRYKIL-UKRRQHHQSA-N

名称和登记号

名称

• IUPAC标准名: (4aR,8aR)-2-(3,6-dimethylpyrazin-2-yl)-7-methanesulfonyl-decahydro-2,7-naphthyridin-4a-ol
• IUPAC传统名: (4aR,8aR)-2-(3,6-dimethylpyrazin-2-yl)-7-methanesulfonyl-hexahydro-1H-2,7-naphthyridin-4a-ol
• 别名: (4aR*,8aR*)-2-(3,6-dimethylpyrazin-2-yl)-7-(methylsulfonyl)octahydro-2,7-naphthyridin-4a(2H)-ol

理论计算性质

JChem

• Acid pKa: 14.383798
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -1.6327788
• LogD (pH = 7.4): -1.6321979
• Log P: -1.6321905
• 摩尔折射率: 87.7629 cm^3
• 极化性: 34.324257 Å^3
• 极化表面积: 86.63 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 0.64
• LOG S: -2.23
• 极化表面积: 86.63 Å^2
• 可自由旋转的化学键: 1