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

• ChemBase编号: 787925
• 分子式: C22H24N4O2
• 平均质量: 376.45156
• 单一同位素质量: 376.18992603
• SMILES: c1(C(=O)N2[C@H]3CN(C[C@@H](C2)CC3)Cc2ccccc2)cc(c(=O)[nH]c1C)C#N
• Canonical SMILES: N#Cc1cc(c([nH]c1=O)C)C(=O)N1C[C@H]2CC[C@@H]1CN(C2)Cc1ccccc1
• InChI: InChI=1S/C22H24N4O2/c1-15-20(9-18(10-23)21(27)24-15)22(28)26-13-17-7-8-19(26)14-25(12-17)11-16-5-3-2-4-6-16/h2-6,9,17,19H,7-8,11-14H2,1H3,(H,24,27)/t17-,19+/m0/s1
• InChIKey: ODMRWKWLPFQDRY-PKOBYXMFSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 6.8692555
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.3326691
• LogD (pH = 7.4): -0.08983554
• Log P: 0.031066582
• 摩尔折射率: 109.0169 cm^3
• 极化性: 40.908344 Å^3
• 极化表面积: 76.44 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: 0.99
• LOG S: -3.06
• 极化表面积: 80.2 Å^2
• 可自由旋转的化学键: 3