(1S,4S)-2-benzyl-5-[1-(4-fluorophenyl)cyclopropanecarbonyl]-2,5-diazabicyclo[2.2.1]heptane

• ChemBase编号: 434363
• 分子式: C22H23FN2O
• 平均质量: 350.4292232
• 单一同位素质量: 350.17944159
• SMILES: N1(C(=O)C2(CC2)c2ccc(cc2)F)[C@H]2C[C@H](N(C2)Cc2ccccc2)C1
• Canonical SMILES: Fc1ccc(cc1)C1(CC1)C(=O)N1C[C@@H]2C[C@H]1CN2Cc1ccccc1
• InChI: InChI=1S/C22H23FN2O/c23-18-8-6-17(7-9-18)22(10-11-22)21(26)25-15-19-12-20(25)14-24(19)13-16-4-2-1-3-5-16/h1-9,19-20H,10-15H2/t19-,20-/m0/s1
• InChIKey: QYWNDQCNUUKPSI-PMACEKPBSA-N

名称和登记号

名称

• IUPAC标准名: (1S,4S)-2-benzyl-5-[1-(4-fluorophenyl)cyclopropanecarbonyl]-2,5-diazabicyclo[2.2.1]heptane
• IUPAC传统名: (1S,4S)-2-benzyl-5-[1-(4-fluorophenyl)cyclopropanecarbonyl]-2,5-diazabicyclo[2.2.1]heptane
• 别名: (1S,4S)-2-benzyl-5-{[1-(4-fluorophenyl)cyclopropyl]carbonyl}-2,5-diazabicyclo[2.2.1]heptane

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 1.6525332
• LogD (pH = 7.4): 3.274816
• Log P: 3.6089418
• 摩尔折射率: 99.3704 cm^3
• 极化性: 38.529827 Å^3
• 极化表面积: 23.55 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 0
• Log P: 3.05
• LOG S: -4.36
• 极化表面积: 23.55 Å^2
• 可自由旋转的化学键: 4