5-[(4aS,8aR)-1-[2-(1H-imidazol-4-yl)ethyl]-2-oxo-decahydro-1,6-naphthyridine-6-carbonyl]pyridine-2-carbonitrile

• ChemBase编号: 729615
• 分子式: C20H22N6O2
• 平均质量: 378.42768
• 单一同位素质量: 378.18042397
• SMILES: N1([C@H]2[C@H](CN(C(=O)c3cnc(C#N)cc3)CC2)CCC1=O)CCc1nc[nH]c1
• Canonical SMILES: N#Cc1ccc(cn1)C(=O)N1CC[C@@H]2[C@H](C1)CCC(=O)N2CCc1c[nH]cn1
• InChI: InChI=1S/C20H22N6O2/c21-9-16-3-1-14(10-23-16)20(28)25-7-6-18-15(12-25)2-4-19(27)26(18)8-5-17-11-22-13-24-17/h1,3,10-11,13,15,18H,2,4-8,12H2,(H,22,24)/t15-,18+/m0/s1
• InChIKey: VCGBSJPEQUBEBB-MAUKXSAKSA-N

名称和登记号

名称

• IUPAC标准名: 5-[(4aS,8aR)-1-[2-(1H-imidazol-4-yl)ethyl]-2-oxo-decahydro-1,6-naphthyridine-6-carbonyl]pyridine-2-carbonitrile
• IUPAC传统名: 5-[(4aS,8aR)-1-[2-(1H-imidazol-4-yl)ethyl]-2-oxo-hexahydro-3H-1,6-naphthyridine-6-carbonyl]pyridine-2-carbonitrile
• 别名: 5-{[(4aS*,8aR*)-1-[2-(1H-imidazol-4-yl)ethyl]-2-oxooctahydro-1,6-naphthyridin-6(2H)-yl]carbonyl}pyridine-2-carbonitrile

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): -1.0437542
• LogD (pH = 7.4): -0.30674008
• Log P: -0.25473464
• 摩尔折射率: 102.2295 cm^3
• 极化性: 38.71733 Å^3
• 极化表面积: 105.98 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: 5
• 质子供体: 1
• Log P: -0.82
• LOG S: -2.83
• 极化表面积: 105.98 Å^2
• 可自由旋转的化学键: 4