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

• ChemBase编号: 750888
• 分子式: C20H22N4O3
• 平均质量: 366.41368
• 单一同位素质量: 366.16919058
• SMILES: c1(C(=O)N2[C@H]3CN(C(=O)c4ncccc4)C[C@@H](C2)CC3)c(=O)[nH]c(cc1)C
• Canonical SMILES: O=C(c1ccc([nH]c1=O)C)N1C[C@H]2CC[C@@H]1CN(C2)C(=O)c1ccccn1
• InChI: InChI=1S/C20H22N4O3/c1-13-5-8-16(18(25)22-13)19(26)24-11-14-6-7-15(24)12-23(10-14)20(27)17-4-2-3-9-21-17/h2-5,8-9,14-15H,6-7,10-12H2,1H3,(H,22,25)/t14-,15+/m0/s1
• InChIKey: ZLDRJYBEENTAGA-LSDHHAIUSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.751336
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.11302113
• LogD (pH = 7.4): 0.112868115
• Log P: 0.11303962
• 摩尔折射率: 101.8386 cm^3
• 极化性: 37.83039 Å^3
• 极化表面积: 82.61 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: 4
• 质子供体: 1
• Log P: -0.96
• LOG S: -2.36
• 极化表面积: 86.37 Å^2
• 可自由旋转的化学键: 2