(4aS,8aR)-6-(3-fluoropyridin-2-yl)-1-[2-(pyridin-2-yl)ethyl]-decahydro-1,6-naphthyridin-2-one

• ChemBase编号: 418184
• 分子式: C20H23FN4O
• 平均质量: 354.4212232
• 单一同位素质量: 354.1855896
• SMILES: N1([C@H]2[C@H](CN(c3ncccc3F)CC2)CCC1=O)CCc1ncccc1
• Canonical SMILES: O=C1CC[C@@H]2[C@H](N1CCc1ccccn1)CCN(C2)c1ncccc1F
• InChI: InChI=1S/C20H23FN4O/c21-17-5-3-11-23-20(17)24-12-9-18-15(14-24)6-7-19(26)25(18)13-8-16-4-1-2-10-22-16/h1-5,10-11,15,18H,6-9,12-14H2/t15-,18+/m0/s1
• InChIKey: SBQNTHUVGAEOSW-MAUKXSAKSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.8903656
• LogD (pH = 7.4): 1.9505246
• Log P: 1.9513273
• 摩尔折射率: 97.8549 cm^3
• 极化性: 37.10138 Å^3
• 极化表面积: 49.33 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: 0
• Log P: 1.93
• LOG S: -2.13
• 极化表面积: 49.33 Å^2
• 可自由旋转的化学键: 4