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

• ChemBase编号: 843107
• 分子式: C22H26N4O3
• 平均质量: 394.46684
• 单一同位素质量: 394.20049071
• SMILES: N1([C@H]2[C@H](CN(C(=O)Cn3c(=O)cccc3)CC2)CCC1=O)CCc1ncccc1
• Canonical SMILES: O=C(N1CC[C@@H]2[C@H](C1)CCC(=O)N2CCc1ccccn1)Cn1ccccc1=O
• InChI: InChI=1S/C22H26N4O3/c27-20-6-2-4-12-24(20)16-22(29)25-13-10-19-17(15-25)7-8-21(28)26(19)14-9-18-5-1-3-11-23-18/h1-6,11-12,17,19H,7-10,13-16H2/t17-,19+/m0/s1
• InChIKey: POTFRBJPHFKEOB-PKOBYXMFSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 16.291456
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.33449116
• LogD (pH = 7.4): -0.29110304
• Log P: -0.29051858
• 摩尔折射率: 109.6375 cm^3
• 极化性: 41.708057 Å^3
• 极化表面积: 73.82 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: 4
• 质子供体: 0
• Log P: 0.28
• LOG S: -2.33
• 极化表面积: 75.51 Å^2
• 可自由旋转的化学键: 5