(1S,5R)-3-(4,6-dimethyl-2-oxo-1,2-dihydropyridine-3-carbonyl)-6-(pyridin-2-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-7-one

• ChemBase编号: 819669
• 分子式: C21H24N4O3
• 平均质量: 380.44026
• 单一同位素质量: 380.18484065
• SMILES: c1(c(=O)[nH]c(cc1C)C)C(=O)N1C[C@H]2C(=O)N([C@@H](C1)CC2)Cc1ncccc1
• Canonical SMILES: Cc1cc(C)c(c(=O)[nH]1)C(=O)N1C[C@@H]2CC[C@H](C1)N(C2=O)Cc1ccccn1
• InChI: InChI=1S/C21H24N4O3/c1-13-9-14(2)23-19(26)18(13)21(28)24-10-15-6-7-17(12-24)25(20(15)27)11-16-5-3-4-8-22-16/h3-5,8-9,15,17H,6-7,10-12H2,1-2H3,(H,23,26)/t15-,17+/m0/s1
• InChIKey: ZODVQWBUGKMVFS-DOTOQJQBSA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-3-(4,6-dimethyl-2-oxo-1,2-dihydropyridine-3-carbonyl)-6-(pyridin-2-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-7-one
• IUPAC传统名: (1S,5R)-3-(4,6-dimethyl-2-oxo-1H-pyridine-3-carbonyl)-6-(pyridin-2-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-7-one
• 别名: (1S*,5R*)-3-[(4,6-dimethyl-2-oxo-1,2-dihydropyridin-3-yl)carbonyl]-6-(pyridin-2-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-7-one

理论计算性质

JChem

• Acid pKa: 11.03394
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.018216178
• LogD (pH = 7.4): 0.03557408
• Log P: 0.035890818
• 摩尔折射率: 105.3145 cm^3
• 极化性: 39.86957 Å^3
• 极化表面积: 82.61 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: -0.37
• LOG S: -1.67
• 极化表面积: 86.37 Å^2
• 可自由旋转的化学键: 3