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

• ChemBase编号: 567369
• 分子式: C15H19N3O3
• 平均质量: 289.32966
• 单一同位素质量: 289.14264148
• SMILES: N1(C(=O)c2cc(=O)[nH]c(c2)C)C[C@@H]2C(=O)N([C@H](C1)CC2)C
• Canonical SMILES: Cc1[nH]c(=O)cc(c1)C(=O)N1C[C@H]2CC[C@@H](C1)N(C2=O)C
• InChI: InChI=1S/C15H19N3O3/c1-9-5-11(6-13(19)16-9)15(21)18-7-10-3-4-12(8-18)17(2)14(10)20/h5-6,10,12H,3-4,7-8H2,1-2H3,(H,16,19)/t10-,12+/m1/s1
• InChIKey: JJUSIYLMQVKOSO-PWSUYJOCSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.966889
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.9479356
• LogD (pH = 7.4): -0.94803655
• Log P: -0.94793224
• 摩尔折射率: 79.0239 cm^3
• 极化性: 29.36205 Å^3
• 极化表面积: 69.72 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: -1.17
• LOG S: -1.62
• 极化表面积: 73.48 Å^2
• 可自由旋转的化学键: 1