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

• ChemBase编号: 334561
• 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(c3nccc(C#N)c3)CC2)CCC1=O)CCc1ccccc1
• Canonical SMILES: N#Cc1ccnc(c1)N1CC[C@@H]2[C@H](C1)CCC(=O)N2CCc1ccccc1
• InChI: InChI=1S/C22H24N4O/c23-15-18-8-11-24-21(14-18)25-12-10-20-19(16-25)6-7-22(27)26(20)13-9-17-4-2-1-3-5-17/h1-5,8,11,14,19-20H,6-7,9-10,12-13,16H2/t19-,20+/m0/s1
• InChIKey: PTLGHDVCRIAFGV-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-4-carbonitrile
• IUPAC传统名: 2-[(4aS,8aR)-2-oxo-1-(2-phenylethyl)-hexahydro-3H-1,6-naphthyridin-6-yl]pyridine-4-carbonitrile
• 别名: 2-[(4aS*,8aR*)-2-oxo-1-(2-phenylethyl)octahydro-1,6-naphthyridin-6(2H)-yl]isonicotinonitrile

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.8523786
• LogD (pH = 7.4): 2.8525681
• Log P: 2.8525705
• 摩尔折射率: 106.0948 cm^3
• 极化性: 40.16177 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: 2.77
• LOG S: -4.46
• 极化表面积: 60.23 Å^2
• 可自由旋转的化学键: 4