(4aR,8aR)-2-(3-ethyl-5-methyl-1,2-oxazole-4-carbonyl)-7-methanesulfonyl-decahydro-2,7-naphthyridin-4a-ol

• ChemBase编号: 578629
• 分子式: C16H25N3O5S
• 平均质量: 371.4518
• 单一同位素质量: 371.15149192
• SMILES: S(=O)(=O)(N1C[C@@H]2[C@@](CCN(C(=O)c3c(onc3CC)C)C2)(CC1)O)C
• Canonical SMILES: CCc1noc(c1C(=O)N1CC[C@@]2([C@H](C1)CN(CC2)S(=O)(=O)C)O)C
• InChI: InChI=1S/C16H25N3O5S/c1-4-13-14(11(2)24-17-13)15(20)18-7-5-16(21)6-8-19(25(3,22)23)10-12(16)9-18/h12,21H,4-10H2,1-3H3/t12-,16-/m1/s1
• InChIKey: QWSPPTRSXZGWBJ-MLGOLLRUSA-N

名称和登记号

名称

• IUPAC标准名: (4aR,8aR)-2-(3-ethyl-5-methyl-1,2-oxazole-4-carbonyl)-7-methanesulfonyl-decahydro-2,7-naphthyridin-4a-ol
• IUPAC传统名: (4aR,8aR)-2-(3-ethyl-5-methyl-1,2-oxazole-4-carbonyl)-7-methanesulfonyl-hexahydro-1H-2,7-naphthyridin-4a-ol
• 别名: (4aR*,8aR*)-2-[(3-ethyl-5-methylisoxazol-4-yl)carbonyl]-7-(methylsulfonyl)octahydro-2,7-naphthyridin-4a(2H)-ol

理论计算性质

JChem

• Acid pKa: 14.383641
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.4680891
• LogD (pH = 7.4): -1.4680823
• Log P: -1.4680822
• 摩尔折射率: 92.8335 cm^3
• 极化性: 35.73541 Å^3
• 极化表面积: 103.95 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: -0.82
• LOG S: -2.52
• 极化表面积: 103.95 Å^2
• 可自由旋转的化学键: 2