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

• ChemBase编号: 751792
• 分子式: C19H25N3O3
• 平均质量: 343.4201
• 单一同位素质量: 343.18959168
• SMILES: c1(C(=O)N2[C@H]3CN(C(=O)C4CCC4)C[C@@H](C2)CC3)c(=O)cc([nH]c1)C
• Canonical SMILES: O=C(N1C[C@@H]2CC[C@H](C1)N(C2)C(=O)c1c[nH]c(cc1=O)C)C1CCC1
• InChI: InChI=1S/C19H25N3O3/c1-12-7-17(23)16(8-20-12)19(25)22-10-13-5-6-15(22)11-21(9-13)18(24)14-3-2-4-14/h7-8,13-15H,2-6,9-11H2,1H3,(H,20,23)/t13-,15+/m0/s1
• InChIKey: NIZRIZLZYFHJLY-DZGCQCFKSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.122465
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.5719397
• LogD (pH = 7.4): 0.57193404
• Log P: 0.5719419
• 摩尔折射率: 95.2683 cm^3
• 极化性: 35.978806 Å^3
• 极化表面积: 69.72 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: 3
• 质子供体: 1
• Log P: -0.26
• LOG S: -2.79
• 极化表面积: 73.48 Å^2
• 可自由旋转的化学键: 2