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

• ChemBase编号: 537655
• 分子式: C29H31FN2O2
• 平均质量: 458.5670432
• 单一同位素质量: 458.23695646
• SMILES: N1([C@@H]2[C@@H](CN(CC2)Cc2ccc(OCc3ccccc3)cc2)CCC1=O)Cc1ccc(F)cc1
• Canonical SMILES: Fc1ccc(cc1)CN1C(=O)CC[C@H]2[C@@H]1CCN(C2)Cc1ccc(cc1)OCc1ccccc1
• InChI: InChI=1S/C29H31FN2O2/c30-26-11-6-23(7-12-26)19-32-28-16-17-31(20-25(28)10-15-29(32)33)18-22-8-13-27(14-9-22)34-21-24-4-2-1-3-5-24/h1-9,11-14,25,28H,10,15-21H2/t25-,28+/m1/s1
• InChIKey: HXXSDJVOPWVQIG-NAKRPHOHSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.8316236
• LogD (pH = 7.4): 3.529567
• Log P: 4.8738847
• 摩尔折射率: 132.8679 cm^3
• 极化性: 51.370186 Å^3
• 极化表面积: 32.78 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 5.17
• LOG S: -4.83
• 极化表面积: 32.78 Å^2
• 可自由旋转的化学键: 7