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

• ChemBase编号: 316293
• 分子式: C21H23N3O3
• 平均质量: 365.42562
• 单一同位素质量: 365.17394161
• SMILES: c1(C(=O)N2C[C@H]3C(=O)N([C@@H](C2)CC3)Cc2ccccc2)c(=O)[nH]c(cc1)C
• Canonical SMILES: Cc1ccc(c(=O)[nH]1)C(=O)N1C[C@@H]2CC[C@H](C1)N(C2=O)Cc1ccccc1
• InChI: InChI=1S/C21H23N3O3/c1-14-7-10-18(19(25)22-14)21(27)23-12-16-8-9-17(13-23)24(20(16)26)11-15-5-3-2-4-6-15/h2-7,10,16-17H,8-9,11-13H2,1H3,(H,22,25)/t16-,17+/m0/s1
• InChIKey: DCYCYFUBNAYNRS-DLBZAZTESA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-6-benzyl-3-(6-methyl-2-oxo-1,2-dihydropyridine-3-carbonyl)-3,6-diazabicyclo[3.2.2]nonan-7-one
• IUPAC传统名: (1S,5R)-6-benzyl-3-(6-methyl-2-oxo-1H-pyridine-3-carbonyl)-3,6-diazabicyclo[3.2.2]nonan-7-one
• 别名: (1S*,5R*)-6-benzyl-3-[(6-methyl-2-oxo-1,2-dihydro-3-pyridinyl)carbonyl]-3,6-diazabicyclo[3.2.2]nonan-7-one

理论计算性质

JChem

• Acid pKa: 10.751406
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.92872727
• LogD (pH = 7.4): 0.9285588
• Log P: 0.9287301
• 摩尔折射率: 103.7116 cm^3
• 极化性: 38.913734 Å^3
• 极化表面积: 69.72 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: 3
• 质子供体: 1
• Log P: 0.53
• LOG S: -2.32
• 极化表面积: 73.48 Å^2
• 可自由旋转的化学键: 3