(1S,4S)-2-(5-chloro-2-methoxyphenyl)-5-(3-fluorobenzoyl)-2,5-diazabicyclo[2.2.1]heptan-3-one

• ChemBase编号: 381017
• 分子式: C19H16ClFN2O3
• 平均质量: 374.7933432
• 单一同位素质量: 374.08334828
• SMILES: N1([C@@H]2C(=O)N(c3cc(ccc3OC)Cl)[C@@H](C2)C1)C(=O)c1cc(F)ccc1
• Canonical SMILES: COc1ccc(cc1N1[C@H]2C[C@@H](C1=O)N(C2)C(=O)c1cccc(c1)F)Cl
• InChI: InChI=1S/C19H16ClFN2O3/c1-26-17-6-5-12(20)8-15(17)23-14-9-16(19(23)25)22(10-14)18(24)11-3-2-4-13(21)7-11/h2-8,14,16H,9-10H2,1H3/t14-,16-/m0/s1
• InChIKey: PQYCRHFJAKHLLP-HOCLYGCPSA-N

名称和登记号

名称

• IUPAC标准名: (1S,4S)-2-(5-chloro-2-methoxyphenyl)-5-(3-fluorobenzoyl)-2,5-diazabicyclo[2.2.1]heptan-3-one
• IUPAC传统名: (1S,4S)-2-(5-chloro-2-methoxyphenyl)-5-(3-fluorobenzoyl)-2,5-diazabicyclo[2.2.1]heptan-3-one
• 别名: (1S*,4S*)-2-(5-chloro-2-methoxyphenyl)-5-(3-fluorobenzoyl)-2,5-diazabicyclo[2.2.1]heptan-3-one

理论计算性质

JChem

• Acid pKa: 14.105531
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.625298
• LogD (pH = 7.4): 2.625298
• Log P: 2.625298
• 摩尔折射率: 94.2349 cm^3
• 极化性: 35.84396 Å^3
• 极化表面积: 49.85 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: 0
• Log P: 4.1
• LOG S: -4.42
• 极化表面积: 49.85 Å^2
• 可自由旋转的化学键: 2