6-methyl-5-[(1S,5R)-6-(3-methylbut-2-en-1-yl)-7-oxo-3,6-diazabicyclo[3.2.2]nonane-3-carbonyl]-2-oxo-1,2-dihydropyridine-3-carbonitrile

• ChemBase编号: 366016
• 分子式: C20H24N4O3
• 平均质量: 368.42956
• 单一同位素质量: 368.18484065
• SMILES: c1(C(=O)N2C[C@H]3C(=O)N([C@@H](C2)CC3)CC=C(C)C)cc(c(=O)[nH]c1C)C#N
• Canonical SMILES: N#Cc1cc(c([nH]c1=O)C)C(=O)N1C[C@@H]2CC[C@H](C1)N(C2=O)CC=C(C)C
• InChI: InChI=1S/C20H24N4O3/c1-12(2)6-7-24-16-5-4-14(19(24)26)10-23(11-16)20(27)17-8-15(9-21)18(25)22-13(17)3/h6,8,14,16H,4-5,7,10-11H2,1-3H3,(H,22,25)/t14-,16+/m0/s1
• InChIKey: SDCFBVWBDKWPMF-GOEBONIOSA-N

名称和登记号

名称

• IUPAC标准名: 6-methyl-5-[(1S,5R)-6-(3-methylbut-2-en-1-yl)-7-oxo-3,6-diazabicyclo[3.2.2]nonane-3-carbonyl]-2-oxo-1,2-dihydropyridine-3-carbonitrile
• IUPAC传统名: 6-methyl-5-[(1S,5R)-6-(3-methylbut-2-en-1-yl)-7-oxo-3,6-diazabicyclo[3.2.2]nonane-3-carbonyl]-2-oxo-1H-pyridine-3-carbonitrile
• 别名: 6-methyl-5-{[(1S*,5R*)-6-(3-methyl-2-buten-1-yl)-7-oxo-3,6-diazabicyclo[3.2.2]non-3-yl]carbonyl}-2-oxo-1,2-dihydro-3-pyridinecarbonitrile

理论计算性质

JChem

• Acid pKa: 6.8751974
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.2093184
• LogD (pH = 7.4): -0.27268183
• Log P: 0.22517246
• 摩尔折射率: 103.1957 cm^3
• 极化性: 38.157093 Å^3
• 极化表面积: 93.51 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.46
• LOG S: -2.54
• 极化表面积: 97.27 Å^2
• 可自由旋转的化学键: 3