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

• ChemBase编号: 424001
• 分子式: C20H27N5O
• 平均质量: 353.46128
• 单一同位素质量: 353.22156051
• SMILES: N1([C@H]2[C@H](CN(Cc3cn(nc3)C)CC2)CCC1=O)CCc1ncccc1
• Canonical SMILES: O=C1CC[C@@H]2[C@H](N1CCc1ccccn1)CCN(C2)Cc1cnn(c1)C
• InChI: InChI=1S/C20H27N5O/c1-23-13-16(12-22-23)14-24-10-8-19-17(15-24)5-6-20(26)25(19)11-7-18-4-2-3-9-21-18/h2-4,9,12-13,17,19H,5-8,10-11,14-15H2,1H3/t17-,19+/m0/s1
• InChIKey: SQQDRVCBJBGGHP-PKOBYXMFSA-N

名称和登记号

名称

• IUPAC标准名: (4aS,8aR)-6-[(1-methyl-1H-pyrazol-4-yl)methyl]-1-[2-(pyridin-2-yl)ethyl]-decahydro-1,6-naphthyridin-2-one
• IUPAC传统名: (4aS,8aR)-6-[(1-methylpyrazol-4-yl)methyl]-1-[2-(pyridin-2-yl)ethyl]-hexahydro-3H-1,6-naphthyridin-2-one
• 别名: (4aS*,8aR*)-6-[(1-methyl-1H-pyrazol-4-yl)methyl]-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): -2.0905485
• LogD (pH = 7.4): -0.27690622
• Log P: 0.69305325
• 摩尔折射率: 112.4994 cm^3
• 极化性: 39.122482 Å^3
• 极化表面积: 54.26 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: 0.5
• LOG S: -0.9
• 极化表面积: 54.26 Å^2
• 可自由旋转的化学键: 5