1-[(4aR,8aR)-4a-hydroxy-7-({3-[(methylsulfanyl)methyl]-1,2,4-oxadiazol-5-yl}methyl)-decahydro-2,7-naphthyridin-2-yl]-2-methoxyethan-1-one

• ChemBase编号: 355915
• 分子式: C16H26N4O4S
• 平均质量: 370.46704
• 单一同位素质量: 370.16747633
• SMILES: n1c(onc1CSC)CN1C[C@H]2[C@](CCN(C2)C(=O)COC)(CC1)O
• Canonical SMILES: COCC(=O)N1CC[C@]2([C@@H](C1)CN(CC2)Cc1onc(n1)CSC)O
• InChI: InChI=1S/C16H26N4O4S/c1-23-10-15(21)20-6-4-16(22)3-5-19(7-12(16)8-20)9-14-17-13(11-25-2)18-24-14/h12,22H,3-11H2,1-2H3/t12-,16-/m1/s1
• InChIKey: GEOKJRPJGLOPEQ-MLGOLLRUSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(4aR,8aR)-4a-hydroxy-7-({3-[(methylsulfanyl)methyl]-1,2,4-oxadiazol-5-yl}methyl)-decahydro-2,7-naphthyridin-2-yl]-2-methoxyethan-1-one
• IUPAC传统名: 1-[(4aR,8aR)-4a-hydroxy-7-({3-[(methylsulfanyl)methyl]-1,2,4-oxadiazol-5-yl}methyl)-hexahydro-1H-2,7-naphthyridin-2-yl]-2-methoxyethanone
• 别名: (4aR*,8aR*)-2-(methoxyacetyl)-7-({3-[(methylthio)methyl]-1,2,4-oxadiazol-5-yl}methyl)octahydro-2,7-naphthyridin-4a(2H)-ol

理论计算性质

JChem

• Acid pKa: 14.388566
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -1.9269304
• LogD (pH = 7.4): -1.0107843
• Log P: -0.9686155
• 摩尔折射率: 96.5944 cm^3
• 极化性: 36.966106 Å^3
• 极化表面积: 91.93 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 1
• Log P: -0.64
• LOG S: -2.66
• 极化表面积: 91.93 Å^2
• 可自由旋转的化学键: 6