(1S,4S)-2-(3-chlorophenyl)-5-[(2R)-oxolane-2-carbonyl]-2,5-diazabicyclo[2.2.1]heptan-3-one

• ChemBase编号: 593981
• 分子式: C16H17ClN2O3
• 平均质量: 320.77078
• 单一同位素质量: 320.09277009
• SMILES: N1([C@@H]2C(=O)N([C@@H](C2)C1)c1cc(Cl)ccc1)C(=O)[C@@H]1OCCC1
• Canonical SMILES: Clc1cccc(c1)N1[C@@H]2CN([C@H](C1=O)C2)C(=O)[C@H]1CCCO1
• InChI: InChI=1S/C16H17ClN2O3/c17-10-3-1-4-11(7-10)19-12-8-13(15(19)20)18(9-12)16(21)14-5-2-6-22-14/h1,3-4,7,12-14H,2,5-6,8-9H2/t12-,13-,14+/m0/s1
• InChIKey: GZBKKFMWZAWZGM-MELADBBJSA-N

名称和登记号

名称

• IUPAC标准名: (1S,4S)-2-(3-chlorophenyl)-5-[(2R)-oxolane-2-carbonyl]-2,5-diazabicyclo[2.2.1]heptan-3-one
• IUPAC传统名: (1S,4S)-2-(3-chlorophenyl)-5-[(2R)-oxolane-2-carbonyl]-2,5-diazabicyclo[2.2.1]heptan-3-one
• 别名: (1S,4S)-2-(3-chlorophenyl)-5-[(2R)-tetrahydro-2-furanylcarbonyl]-2,5-diazabicyclo[2.2.1]heptan-3-one

理论计算性质

JChem

• Acid pKa: 15.16042
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.2297251
• LogD (pH = 7.4): 1.2297251
• Log P: 1.2297251
• 摩尔折射率: 80.6245 cm^3
• 极化性: 31.589739 Å^3
• 极化表面积: 49.85 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: 3
• 质子供体: 0
• Log P: 0.88
• LOG S: -2.29
• 极化表面积: 49.85 Å^2
• 可自由旋转的化学键: 2