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

• ChemBase编号: 842678
• 分子式: C20H25FN4O
• 平均质量: 356.4371032
• 单一同位素质量: 356.20123966
• SMILES: N1([C@H]2[C@H](CN(Cc3c(F)cccc3)CC2)CCC1=O)CCc1nc[nH]c1
• Canonical SMILES: O=C1CC[C@@H]2[C@H](N1CCc1c[nH]cn1)CCN(C2)Cc1ccccc1F
• InChI: InChI=1S/C20H25FN4O/c21-18-4-2-1-3-15(18)12-24-9-8-19-16(13-24)5-6-20(26)25(19)10-7-17-11-22-14-23-17/h1-4,11,14,16,19H,5-10,12-13H2,(H,22,23)/t16-,19+/m0/s1
• InChIKey: HLGGRHZFSGRRLD-QFBILLFUSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.101821
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.9289303
• LogD (pH = 7.4): 0.58218753
• Log P: 1.5070976
• 摩尔折射率: 98.9241 cm^3
• 极化性: 37.927567 Å^3
• 极化表面积: 52.23 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: 1
• Log P: 1.71
• LOG S: -3.26
• 极化表面积: 52.23 Å^2
• 可自由旋转的化学键: 5