6-{[(1R,2S,5R)-6,6-dimethylbicyclo[3.1.1]heptan-2-yl]methyl}-2,5-dioxo-1,2,5,6-tetrahydro-1,6-naphthyridine-3-carbonitrile

• ChemBase编号: 703090
• 分子式: C19H21N3O2
• 平均质量: 323.38894
• 单一同位素质量: 323.16337693
• SMILES: c12c(=O)n(ccc1[nH]c(=O)c(c2)C#N)C[C@@H]1[C@@H]2C([C@@H](C2)CC1)(C)C
• Canonical SMILES: N#Cc1cc2c([nH]c1=O)ccn(c2=O)C[C@H]1CC[C@@H]2C[C@H]1C2(C)C
• InChI: InChI=1S/C19H21N3O2/c1-19(2)13-4-3-11(15(19)8-13)10-22-6-5-16-14(18(22)24)7-12(9-20)17(23)21-16/h5-7,11,13,15H,3-4,8,10H2,1-2H3,(H,21,23)/t11-,13-,15-/m1/s1
• InChIKey: CPNTUKNYOGYXTP-UXIGCNINSA-N

名称和登记号

名称

• IUPAC标准名: 6-{[(1R,2S,5R)-6,6-dimethylbicyclo[3.1.1]heptan-2-yl]methyl}-2,5-dioxo-1,2,5,6-tetrahydro-1,6-naphthyridine-3-carbonitrile
• IUPAC传统名: 6-{[(1R,2S,5R)-6,6-dimethylbicyclo[3.1.1]heptan-2-yl]methyl}-2,5-dioxo-1H-1,6-naphthyridine-3-carbonitrile
• 别名: 6-{[(1R,2S,5R)-6,6-dimethylbicyclo[3.1.1]hept-2-yl]methyl}-2,5-dioxo-1,2,5,6-tetrahydro-1,6-naphthyridine-3-carbonitrile

理论计算性质

JChem

• Acid pKa: 8.84057
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.3875815
• LogD (pH = 7.4): 1.3740804
• Log P: 1.3877571
• 摩尔折射率: 92.126 cm^3
• 极化性: 34.352844 Å^3
• 极化表面积: 73.2 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.83
• LOG S: -3.39
• 极化表面积: 78.65 Å^2
• 可自由旋转的化学键: 2