(4aS,8aR)-6-[5-fluoro-4-(methylamino)pyrimidin-2-yl]-1-propyl-decahydro-1,6-naphthyridin-2-one

• ChemBase编号: 785720
• 分子式: C16H24FN5O
• 平均质量: 321.3930632
• 单一同位素质量: 321.19648863
• SMILES: n1c(N2C[C@H]3[C@H](N(C(=O)CC3)CCC)CC2)ncc(c1NC)F
• Canonical SMILES: CCCN1C(=O)CC[C@@H]2[C@H]1CCN(C2)c1ncc(c(n1)NC)F
• InChI: InChI=1S/C16H24FN5O/c1-3-7-22-13-6-8-21(10-11(13)4-5-14(22)23)16-19-9-12(17)15(18-2)20-16/h9,11,13H,3-8,10H2,1-2H3,(H,18,19,20)/t11-,13+/m0/s1
• InChIKey: BLNDUUCHOCZRRK-WCQYABFASA-N

名称和登记号

名称

• IUPAC标准名: (4aS,8aR)-6-[5-fluoro-4-(methylamino)pyrimidin-2-yl]-1-propyl-decahydro-1,6-naphthyridin-2-one
• IUPAC传统名: (4aS,8aR)-6-[5-fluoro-4-(methylamino)pyrimidin-2-yl]-1-propyl-hexahydro-3H-1,6-naphthyridin-2-one
• 别名: (4aS*,8aR*)-6-[5-fluoro-4-(methylamino)pyrimidin-2-yl]-1-propyloctahydro-1,6-naphthyridin-2(1H)-one

理论计算性质

JChem

• Acid pKa: 17.695208
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.2907838
• LogD (pH = 7.4): 1.4486264
• Log P: 1.4510986
• 摩尔折射率: 89.4556 cm^3
• 极化性: 32.38912 Å^3
• 极化表面积: 61.36 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: 3
• 质子供体: 1
• Log P: 3.5
• LOG S: -4.53
• 极化表面积: 61.36 Å^2
• 可自由旋转的化学键: 4