4-[(4aS,8aR)-1-[2-(1H-imidazol-4-yl)ethyl]-2-oxo-decahydro-1,6-naphthyridine-6-carbonyl]benzonitrile

• ChemBase编号: 622014
• 分子式: C21H23N5O2
• 平均质量: 377.43962
• 单一同位素质量: 377.185175
• SMILES: N1([C@H]2[C@H](CN(C(=O)c3ccc(C#N)cc3)CC2)CCC1=O)CCc1nc[nH]c1
• Canonical SMILES: N#Cc1ccc(cc1)C(=O)N1CC[C@@H]2[C@H](C1)CCC(=O)N2CCc1c[nH]cn1
• InChI: InChI=1S/C21H23N5O2/c22-11-15-1-3-16(4-2-15)21(28)25-9-8-19-17(13-25)5-6-20(27)26(19)10-7-18-12-23-14-24-18/h1-4,12,14,17,19H,5-10,13H2,(H,23,24)/t17-,19+/m0/s1
• InChIKey: ZJKGLNFSLTYPFI-PKOBYXMFSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.101815
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.21193182
• LogD (pH = 7.4): 0.52508205
• Log P: 0.57708746
• 摩尔折射率: 104.7584 cm^3
• 极化性: 39.582245 Å^3
• 极化表面积: 93.09 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: 0.0
• LOG S: -3.53
• 极化表面积: 93.09 Å^2
• 可自由旋转的化学键: 4