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

• ChemBase编号: 842883
• 分子式: C22H30F2N2O
• 平均质量: 376.4832064
• 单一同位素质量: 376.23262003
• SMILES: N1([C@@H]2[C@@H](CN(Cc3c(F)cccc3F)CC2)CCC1=O)CC1CCCCC1
• Canonical SMILES: O=C1CC[C@H]2[C@@H](N1CC1CCCCC1)CCN(C2)Cc1c(F)cccc1F
• InChI: InChI=1S/C22H30F2N2O/c23-19-7-4-8-20(24)18(19)15-25-12-11-21-17(14-25)9-10-22(27)26(21)13-16-5-2-1-3-6-16/h4,7-8,16-17,21H,1-3,5-6,9-15H2/t17-,21+/m1/s1
• InChIKey: TWDVXHQILUITLP-UTKZUKDTSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 1.929221
• LogD (pH = 7.4): 3.5304887
• Log P: 3.839595
• 摩尔折射率: 103.1409 cm^3
• 极化性: 39.66238 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

Provided by Chembridge

• 质子受体: 2
• 质子供体: 0
• Log P: 4.53
• LOG S: -3.13
• 极化表面积: 23.55 Å^2
• 可自由旋转的化学键: 4