2-methyl-5-[(1S,5R)-3-(pyrazine-2-carbonyl)-3,6-diazabicyclo[3.2.2]nonane-6-carbonyl]-1,4-dihydropyridin-4-one

• ChemBase编号: 568314
• 分子式: C19H21N5O3
• 平均质量: 367.40174
• 单一同位素质量: 367.16443956
• SMILES: c1(C(=O)N2[C@H]3CN(C(=O)c4nccnc4)C[C@@H](C2)CC3)c(=O)cc([nH]c1)C
• Canonical SMILES: O=c1cc(C)[nH]cc1C(=O)N1C[C@H]2CC[C@@H]1CN(C2)C(=O)c1cnccn1
• InChI: InChI=1S/C19H21N5O3/c1-12-6-17(25)15(7-22-12)18(26)24-10-13-2-3-14(24)11-23(9-13)19(27)16-8-20-4-5-21-16/h4-8,13-14H,2-3,9-11H2,1H3,(H,22,25)/t13-,14+/m0/s1
• InChIKey: OOGQJXDBCIOVNT-UONOGXRCSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-5-[(1S,5R)-3-(pyrazine-2-carbonyl)-3,6-diazabicyclo[3.2.2]nonane-6-carbonyl]-1,4-dihydropyridin-4-one
• IUPAC传统名: 2-methyl-5-[(1S,5R)-3-(pyrazine-2-carbonyl)-3,6-diazabicyclo[3.2.2]nonane-6-carbonyl]-1H-pyridin-4-one
• 别名: 2-methyl-5-{[(1S*,5R*)-3-(2-pyrazinylcarbonyl)-3,6-diazabicyclo[3.2.2]non-6-yl]carbonyl}-4(1H)-pyridinone

理论计算性质

JChem

• Acid pKa: 12.122465
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.8477442
• LogD (pH = 7.4): -0.8477509
• Log P: -0.84774303
• 摩尔折射率: 99.2528 cm^3
• 极化性: 36.969013 Å^3
• 极化表面积: 95.5 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: -2.05
• LOG S: -1.44
• 极化表面积: 99.26 Å^2
• 可自由旋转的化学键: 2