6-(propan-2-yl)-3-[(1S,5R)-3-(pyrazine-2-carbonyl)-3,6-diazabicyclo[3.2.2]nonane-6-carbonyl]-1,2-dihydropyridin-2-one

• ChemBase编号: 635275
• 分子式: C21H25N5O3
• 平均质量: 395.4549
• 单一同位素质量: 395.19573969
• SMILES: c1(C(=O)N2[C@H]3CN(C(=O)c4nccnc4)C[C@@H](C2)CC3)c(=O)[nH]c(cc1)C(C)C
• Canonical SMILES: O=C(c1ccc([nH]c1=O)C(C)C)N1C[C@H]2CC[C@@H]1CN(C2)C(=O)c1cnccn1
• InChI: InChI=1S/C21H25N5O3/c1-13(2)17-6-5-16(19(27)24-17)20(28)26-11-14-3-4-15(26)12-25(10-14)21(29)18-9-22-7-8-23-18/h5-9,13-15H,3-4,10-12H2,1-2H3,(H,24,27)/t14-,15+/m0/s1
• InChIKey: XPZSGZVNMGJGST-LSDHHAIUSA-N

名称和登记号

名称

• IUPAC标准名: 6-(propan-2-yl)-3-[(1S,5R)-3-(pyrazine-2-carbonyl)-3,6-diazabicyclo[3.2.2]nonane-6-carbonyl]-1,2-dihydropyridin-2-one
• IUPAC传统名: 6-isopropyl-3-[(1S,5R)-3-(pyrazine-2-carbonyl)-3,6-diazabicyclo[3.2.2]nonane-6-carbonyl]-1H-pyridin-2-one
• 别名: 6-isopropyl-3-{[(1S*,5R*)-3-(pyrazin-2-ylcarbonyl)-3,6-diazabicyclo[3.2.2]non-6-yl]carbonyl}pyridin-2(1H)-one

理论计算性质

JChem

• Acid pKa: 10.693616
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.2171411
• LogD (pH = 7.4): -0.21733324
• Log P: -0.21713759
• 摩尔折射率: 108.6773 cm^3
• 极化性: 40.634525 Å^3
• 极化表面积: 95.5 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: 5
• 质子供体: 1
• Log P: -0.76
• LOG S: -2.74
• 极化表面积: 99.26 Å^2
• 可自由旋转的化学键: 3