(4aR,8aR)-2-[(5-ethyl-1,3,4-oxadiazol-2-yl)methyl]-7-methanesulfonyl-decahydro-2,7-naphthyridin-4a-ol

• ChemBase编号: 604258
• 分子式: C14H24N4O4S
• 平均质量: 344.42976
• 单一同位素质量: 344.15182627
• SMILES: S(=O)(=O)(N1C[C@@H]2[C@](CC1)(CCN(C2)Cc1nnc(o1)CC)O)C
• Canonical SMILES: CCc1nnc(o1)CN1CC[C@@]2([C@H](C1)CN(CC2)S(=O)(=O)C)O
• InChI: InChI=1S/C14H24N4O4S/c1-3-12-15-16-13(22-12)10-17-6-4-14(19)5-7-18(23(2,20)21)9-11(14)8-17/h11,19H,3-10H2,1-2H3/t11-,14-/m1/s1
• InChIKey: GRIOTBNMKAHGQC-BXUZGUMPSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.38532
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -3.143324
• LogD (pH = 7.4): -2.3706925
• Log P: -2.3424838
• 摩尔折射率: 86.0145 cm^3
• 极化性: 33.587776 Å^3
• 极化表面积: 99.77 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: 1
• Log P: -0.42
• LOG S: -1.66
• 极化表面积: 99.77 Å^2
• 可自由旋转的化学键: 3