1-{2-oxo-2-[(1S,5R)-3-(pyridine-2-carbonyl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]ethyl}-1,2-dihydropyridin-2-one

• ChemBase编号: 425186
• 分子式: C20H22N4O3
• 平均质量: 366.41368
• 单一同位素质量: 366.16919058
• SMILES: N1(C(=O)c2ncccc2)C[C@@H]2N(C(=O)Cn3c(=O)cccc3)C[C@H](C1)CC2
• Canonical SMILES: O=C(N1C[C@H]2CC[C@@H]1CN(C2)C(=O)c1ccccn1)Cn1ccccc1=O
• InChI: InChI=1S/C20H22N4O3/c25-18-6-2-4-10-22(18)14-19(26)24-12-15-7-8-16(24)13-23(11-15)20(27)17-5-1-3-9-21-17/h1-6,9-10,15-16H,7-8,11-14H2/t15-,16+/m0/s1
• InChIKey: XEOBDVDNIWDGTP-JKSUJKDBSA-N

名称和登记号

名称

• IUPAC标准名: 1-{2-oxo-2-[(1S,5R)-3-(pyridine-2-carbonyl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]ethyl}-1,2-dihydropyridin-2-one
• IUPAC传统名: 1-{2-oxo-2-[(1S,5R)-3-(pyridine-2-carbonyl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]ethyl}pyridin-2-one
• 别名: 1-{2-oxo-2-[(1S*,5R*)-3-(2-pyridinylcarbonyl)-3,6-diazabicyclo[3.2.2]non-6-yl]ethyl}-2(1H)-pyridinone

理论计算性质

JChem

• Acid pKa: 16.245584
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.02536767
• LogD (pH = 7.4): 0.025383001
• Log P: 0.025383197
• 摩尔折射率: 100.9265 cm^3
• 极化性: 37.83039 Å^3
• 极化表面积: 73.82 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: 0
• Log P: -0.58
• LOG S: -2.69
• 极化表面积: 75.51 Å^2
• 可自由旋转的化学键: 3