(1S,6R)-9-[2-(2-oxo-1,3-oxazolidin-3-yl)acetyl]-3,9-diazabicyclo[4.2.1]nonan-4-one

• ChemBase编号: 856025
• 分子式: C12H17N3O4
• 平均质量: 267.28108
• 单一同位素质量: 267.12190604
• SMILES: N1(C(=O)CN2C(=O)OCC2)[C@H]2CC(=O)NC[C@@H]1CC2
• Canonical SMILES: O=C1NC[C@H]2N([C@@H](C1)CC2)C(=O)CN1CCOC1=O
• InChI: InChI=1S/C12H17N3O4/c16-10-5-8-1-2-9(6-13-10)15(8)11(17)7-14-3-4-19-12(14)18/h8-9H,1-7H2,(H,13,16)/t8-,9+/m1/s1
• InChIKey: CPLOGEVSLYVAMD-BDAKNGLRSA-N

名称和登记号

名称

• IUPAC标准名: (1S,6R)-9-[2-(2-oxo-1,3-oxazolidin-3-yl)acetyl]-3,9-diazabicyclo[4.2.1]nonan-4-one
• IUPAC传统名: (1S,6R)-9-[2-(2-oxo-1,3-oxazolidin-3-yl)acetyl]-3,9-diazabicyclo[4.2.1]nonan-4-one
• 别名: (1S*,6R*)-9-[(2-oxo-1,3-oxazolidin-3-yl)acetyl]-3,9-diazabicyclo[4.2.1]nonan-4-one

理论计算性质

JChem

• Acid pKa: 14.142294
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.531241
• LogD (pH = 7.4): -1.531241
• Log P: -1.531241
• 摩尔折射率: 64.0294 cm^3
• 极化性: 25.126139 Å^3
• 极化表面积: 78.95 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: -0.56
• LOG S: -1.98
• 极化表面积: 78.95 Å^2
• 可自由旋转的化学键: 2