(4aS,8aR)-6-[2-(2-fluorophenyl)acetyl]-1-[2-(pyridin-2-yl)ethyl]-decahydro-1,6-naphthyridin-2-one

• ChemBase编号: 676392
• 分子式: C23H26FN3O2
• 平均质量: 395.4698432
• 单一同位素质量: 395.20090531
• SMILES: N1([C@H]2[C@H](CN(C(=O)Cc3c(F)cccc3)CC2)CCC1=O)CCc1ncccc1
• Canonical SMILES: O=C(N1CC[C@@H]2[C@H](C1)CCC(=O)N2CCc1ccccn1)Cc1ccccc1F
• InChI: InChI=1S/C23H26FN3O2/c24-20-7-2-1-5-17(20)15-23(29)26-13-11-21-18(16-26)8-9-22(28)27(21)14-10-19-6-3-4-12-25-19/h1-7,12,18,21H,8-11,13-16H2/t18-,21+/m0/s1
• InChIKey: NDCXEMVFPYIGMJ-GHTZIAJQSA-N

名称和登记号

名称

• IUPAC标准名: (4aS,8aR)-6-[2-(2-fluorophenyl)acetyl]-1-[2-(pyridin-2-yl)ethyl]-decahydro-1,6-naphthyridin-2-one
• IUPAC传统名: (4aS,8aR)-6-[2-(2-fluorophenyl)acetyl]-1-[2-(pyridin-2-yl)ethyl]-hexahydro-3H-1,6-naphthyridin-2-one
• 别名: (4aS*,8aR*)-6-[(2-fluorophenyl)acetyl]-1-(2-pyridin-2-ylethyl)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): 1.7006836
• LogD (pH = 7.4): 1.7440717
• Log P: 1.7446562
• 摩尔折射率: 108.1929 cm^3
• 极化性: 41.743546 Å^3
• 极化表面积: 53.51 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.29
• LOG S: -2.74
• 极化表面积: 53.51 Å^2
• 可自由旋转的化学键: 5