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

• ChemBase编号: 746399
• 分子式: C19H22N6O
• 平均质量: 350.41758
• 单一同位素质量: 350.18550935
• SMILES: N1([C@H]2[C@H](CN(c3nccc(C#N)c3)CC2)CCC1=O)CCc1nc[nH]c1
• Canonical SMILES: N#Cc1ccnc(c1)N1CC[C@@H]2[C@H](C1)CCC(=O)N2CCc1c[nH]cn1
• InChI: InChI=1S/C19H22N6O/c20-10-14-3-6-22-18(9-14)24-7-5-17-15(12-24)1-2-19(26)25(17)8-4-16-11-21-13-23-16/h3,6,9,11,13,15,17H,1-2,4-5,7-8,12H2,(H,21,23)/t15-,17+/m0/s1
• InChIKey: IVHWIYWBGRMGHH-DOTOQJQBSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.101815
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.025286894
• LogD (pH = 7.4): 0.71191615
• Log P: 0.763924
• 摩尔折射率: 98.4718 cm^3
• 极化性: 36.988247 Å^3
• 极化表面积: 88.91 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: 4
• 质子供体: 1
• Log P: 0.39
• LOG S: -2.35
• 极化表面积: 88.91 Å^2
• 可自由旋转的化学键: 4