(4aR,8aS)-6-[(2-fluorophenyl)methyl]-1-[(4-fluorophenyl)methyl]-decahydro-1,6-naphthyridin-2-one

• ChemBase编号: 636951
• 分子式: C22H24F2N2O
• 平均质量: 370.4355664
• 单一同位素质量: 370.18566984
• SMILES: N1([C@@H]2[C@@H](CN(Cc3c(F)cccc3)CC2)CCC1=O)Cc1ccc(F)cc1
• Canonical SMILES: Fc1ccc(cc1)CN1C(=O)CC[C@H]2[C@@H]1CCN(C2)Cc1ccccc1F
• InChI: InChI=1S/C22H24F2N2O/c23-19-8-5-16(6-9-19)13-26-21-11-12-25(15-18(21)7-10-22(26)27)14-17-3-1-2-4-20(17)24/h1-6,8-9,18,21H,7,10-15H2/t18-,21+/m1/s1
• InChIKey: RSVXSQCTFTWIEH-NQIIRXRSSA-N

名称和登记号

名称

• IUPAC标准名: (4aR,8aS)-6-[(2-fluorophenyl)methyl]-1-[(4-fluorophenyl)methyl]-decahydro-1,6-naphthyridin-2-one
• IUPAC传统名: (4aR,8aS)-6-[(2-fluorophenyl)methyl]-1-[(4-fluorophenyl)methyl]-hexahydro-3H-1,6-naphthyridin-2-one
• 别名: (4aR*,8aS*)-6-(2-fluorobenzyl)-1-(4-fluorobenzyl)octahydro-1,6-naphthyridin-2(1H)-one

理论计算性质

Provided by Chembridge

• LOG S: -2.43
• 极化表面积: 23.55 Å^2
• 可自由旋转的化学键: 4
• 质子受体: 2
• 质子供体: 0
• Log P: 3.63

JChem

• 摩尔折射率: 102.0085 cm^3
• 极化性: 38.923027 Å^3
• 极化表面积: 23.55 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true
• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 0.78713584
• LogD (pH = 7.4): 2.5610461
• Log P: 3.449785