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

• ChemBase编号: 725312
• 分子式: C18H24N4O4
• 平均质量: 360.40756
• 单一同位素质量: 360.17975527
• SMILES: c12c(CN3C[C@H]4[C@](CCN(C4)C(=O)COC)(CC3)O)cccc1non2
• Canonical SMILES: COCC(=O)N1CC[C@]2([C@@H](C1)CN(CC2)Cc1cccc2c1non2)O
• InChI: InChI=1S/C18H24N4O4/c1-25-12-16(23)22-8-6-18(24)5-7-21(10-14(18)11-22)9-13-3-2-4-15-17(13)20-26-19-15/h2-4,14,24H,5-12H2,1H3/t14-,18-/m1/s1
• InChIKey: QRIDSHBQKRMGDO-RDTXWAMCSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.388574
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -3.349254
• LogD (pH = 7.4): -1.5865903
• Log P: -0.5398282
• 摩尔折射率: 95.6235 cm^3
• 极化性: 37.680775 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: -0.08
• LOG S: -3.07
• 极化表面积: 91.93 Å^2
• 可自由旋转的化学键: 4