(1S,6R)-3-methyl-9-(6-methyl-2-oxo-1,2-dihydropyridine-3-carbonyl)-3,9-diazabicyclo[4.2.1]nonan-4-one

• ChemBase编号: 694405
• 分子式: C15H19N3O3
• 平均质量: 289.32966
• 单一同位素质量: 289.14264148
• SMILES: c1(C(=O)N2[C@H]3CC(=O)N(C[C@@H]2CC3)C)c(=O)[nH]c(cc1)C
• Canonical SMILES: Cc1ccc(c(=O)[nH]1)C(=O)N1[C@H]2CC[C@@H]1CC(=O)N(C2)C
• InChI: InChI=1S/C15H19N3O3/c1-9-3-6-12(14(20)16-9)15(21)18-10-4-5-11(18)8-17(2)13(19)7-10/h3,6,10-11H,4-5,7-8H2,1-2H3,(H,16,20)/t10-,11+/m1/s1
• InChIKey: BIZNWJQURDCJHR-MNOVXSKESA-N

名称和登记号

名称

• IUPAC标准名: (1S,6R)-3-methyl-9-(6-methyl-2-oxo-1,2-dihydropyridine-3-carbonyl)-3,9-diazabicyclo[4.2.1]nonan-4-one
• IUPAC传统名: (1S,6R)-3-methyl-9-(6-methyl-2-oxo-1H-pyridine-3-carbonyl)-3,9-diazabicyclo[4.2.1]nonan-4-one
• 别名: (1S*,6R*)-3-methyl-9-[(6-methyl-2-oxo-1,2-dihydropyridin-3-yl)carbonyl]-3,9-diazabicyclo[4.2.1]nonan-4-one

理论计算性质

JChem

• Acid pKa: 10.751257
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.84420323
• LogD (pH = 7.4): -0.8443719
• Log P: -0.84420055
• 摩尔折射率: 78.8663 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