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

• ChemBase编号: 756112
• 分子式: C22H25FN2O2
• 平均质量: 368.4445032
• 单一同位素质量: 368.19000627
• SMILES: N1([C@@H]2[C@@H](CN(Cc3c(O)cccc3)CC2)CCC1=O)Cc1ccc(F)cc1
• Canonical SMILES: Fc1ccc(cc1)CN1C(=O)CC[C@H]2[C@@H]1CCN(C2)Cc1ccccc1O
• InChI: InChI=1S/C22H25FN2O2/c23-19-8-5-16(6-9-19)13-25-20-11-12-24(14-17(20)7-10-22(25)27)15-18-3-1-2-4-21(18)26/h1-6,8-9,17,20,26H,7,10-15H2/t17-,20+/m1/s1
• InChIKey: ZGHTWHHVPPWJMK-XLIONFOSSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 8.306012
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.3323941
• LogD (pH = 7.4): 1.0312816
• Log P: 1.8626162
• 摩尔折射率: 103.773 cm^3
• 极化性: 39.864735 Å^3
• 极化表面积: 43.78 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: 2.82
• LOG S: -2.45
• 极化表面积: 43.78 Å^2
• 可自由旋转的化学键: 4