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

• ChemBase编号: 836582
• 分子式: C15H24N4O4
• 平均质量: 324.37546
• 单一同位素质量: 324.17975527
• SMILES: c1(nonc1C)CN1C[C@H]2[C@](CCN(C2)C(=O)COC)(CC1)O
• Canonical SMILES: COCC(=O)N1CC[C@]2([C@@H](C1)CN(CC2)Cc1nonc1C)O
• InChI: InChI=1S/C15H24N4O4/c1-11-13(17-23-16-11)9-18-5-3-15(21)4-6-19(8-12(15)7-18)14(20)10-22-2/h12,21H,3-10H2,1-2H3/t12-,15-/m1/s1
• InChIKey: CJLVBPXLNFCOKJ-IUODEOHRSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.38857
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -3.4375834
• LogD (pH = 7.4): -2.1921973
• Log P: -2.0881636
• 摩尔折射率: 83.9866 cm^3
• 极化性: 32.003056 Å^3
• 极化表面积: 91.93 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 1
• Log P: -1.56
• LOG S: -1.54
• 极化表面积: 91.93 Å^2
• 可自由旋转的化学键: 4