2-[(4aS,8aR)-2-oxo-1-(2-phenylethyl)-decahydro-1,6-naphthyridin-6-yl]pyridine-3-carbonitrile

• ChemBase编号: 575804
• 分子式: C22H24N4O
• 平均质量: 360.45216
• 单一同位素质量: 360.19501141
• SMILES: N1([C@H]2[C@H](CN(c3c(C#N)cccn3)CC2)CCC1=O)CCc1ccccc1
• Canonical SMILES: N#Cc1cccnc1N1CC[C@@H]2[C@H](C1)CCC(=O)N2CCc1ccccc1
• InChI: InChI=1S/C22H24N4O/c23-15-18-7-4-12-24-22(18)25-13-11-20-19(16-25)8-9-21(27)26(20)14-10-17-5-2-1-3-6-17/h1-7,12,19-20H,8-11,13-14,16H2/t19-,20+/m0/s1
• InChIKey: VCBVRJROEFYGPQ-VQTJNVASSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(4aS,8aR)-2-oxo-1-(2-phenylethyl)-decahydro-1,6-naphthyridin-6-yl]pyridine-3-carbonitrile
• IUPAC传统名: 2-[(4aS,8aR)-2-oxo-1-(2-phenylethyl)-hexahydro-3H-1,6-naphthyridin-6-yl]pyridine-3-carbonitrile
• 别名: 2-[(4aS*,8aR*)-2-oxo-1-(2-phenylethyl)octahydro-1,6-naphthyridin-6(2H)-yl]nicotinonitrile

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.8516479
• LogD (pH = 7.4): 2.8525589
• Log P: 2.8525705
• 摩尔折射率: 106.0948 cm^3
• 极化性: 40.16379 Å^3
• 极化表面积: 60.23 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: 3.05
• LOG S: -4.7
• 极化表面积: 60.23 Å^2
• 可自由旋转的化学键: 4