(1S,5R)-3-[6-(4-methoxyphenyl)-2-oxo-1,2-dihydropyridine-3-carbonyl]-6-methyl-3,6-diazabicyclo[3.2.2]nonan-7-one

• ChemBase编号: 596972
• 分子式: C21H23N3O4
• 平均质量: 381.42502
• 单一同位素质量: 381.16885623
• SMILES: c1(C(=O)N2C[C@H]3C(=O)N([C@@H](C2)CC3)C)c(=O)[nH]c(cc1)c1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)c1ccc(c(=O)[nH]1)C(=O)N1C[C@@H]2CC[C@H](C1)N(C2=O)C
• InChI: InChI=1S/C21H23N3O4/c1-23-15-6-3-14(20(23)26)11-24(12-15)21(27)17-9-10-18(22-19(17)25)13-4-7-16(28-2)8-5-13/h4-5,7-10,14-15H,3,6,11-12H2,1-2H3,(H,22,25)/t14-,15+/m0/s1
• InChIKey: MWLUBJADMQXGRC-LSDHHAIUSA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-3-[6-(4-methoxyphenyl)-2-oxo-1,2-dihydropyridine-3-carbonyl]-6-methyl-3,6-diazabicyclo[3.2.2]nonan-7-one
• IUPAC传统名: (1S,5R)-3-[6-(4-methoxyphenyl)-2-oxo-1H-pyridine-3-carbonyl]-6-methyl-3,6-diazabicyclo[3.2.2]nonan-7-one
• 别名: (1S*,5R*)-3-{[6-(4-methoxyphenyl)-2-oxo-1,2-dihydropyridin-3-yl]carbonyl}-6-methyl-3,6-diazabicyclo[3.2.2]nonan-7-one

理论计算性质

JChem

• Acid pKa: 10.116353
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.14240761
• LogD (pH = 7.4): 0.14167897
• Log P: 0.14241754
• 摩尔折射率: 105.4262 cm^3
• 极化性: 39.678066 Å^3
• 极化表面积: 78.95 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: 1
• Log P: 0.38
• LOG S: -2.31
• 极化表面积: 82.71 Å^2
• 可自由旋转的化学键: 3