2-[(4aS,8aR)-1-[3-(1H-imidazol-1-yl)propyl]-2-oxo-decahydro-1,6-naphthyridin-6-yl]-6-methylpyridine-3-carbonitrile

• ChemBase编号: 339970
• 分子式: C21H26N6O
• 平均质量: 378.47074
• 单一同位素质量: 378.21680948
• SMILES: c1(N2C[C@H]3[C@H](N(C(=O)CC3)CCCn3cncc3)CC2)c(C#N)ccc(n1)C
• Canonical SMILES: N#Cc1ccc(nc1N1CC[C@@H]2[C@H](C1)CCC(=O)N2CCCn1cncc1)C
• InChI: InChI=1S/C21H26N6O/c1-16-3-4-17(13-22)21(24-16)26-11-7-19-18(14-26)5-6-20(28)27(19)10-2-9-25-12-8-23-15-25/h3-4,8,12,15,18-19H,2,5-7,9-11,14H2,1H3/t18-,19+/m0/s1
• InChIKey: IQBFZNKKGFNHNX-RBUKOAKNSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.4000173
• LogD (pH = 7.4): 0.86896664
• Log P: 0.9376931
• 摩尔折射率: 108.1246 cm^3
• 极化性: 40.591545 Å^3
• 极化表面积: 78.05 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: 1.41
• LOG S: -3.43
• 极化表面积: 78.05 Å^2
• 可自由旋转的化学键: 5