(1S,4S)-5-(cyclohexylmethyl)-2-(2-fluorophenyl)-2,5-diazabicyclo[2.2.1]heptan-3-one

• ChemBase编号: 415276
• 分子式: C18H23FN2O
• 平均质量: 302.3864232
• 单一同位素质量: 302.17944159
• SMILES: N1(C(=O)[C@H]2N(C[C@@H]1C2)CC1CCCCC1)c1c(F)cccc1
• Canonical SMILES: O=C1[C@@H]2C[C@H](N1c1ccccc1F)CN2CC1CCCCC1
• InChI: InChI=1S/C18H23FN2O/c19-15-8-4-5-9-16(15)21-14-10-17(18(21)22)20(12-14)11-13-6-2-1-3-7-13/h4-5,8-9,13-14,17H,1-3,6-7,10-12H2/t14-,17-/m0/s1
• InChIKey: JUVYPADYSLGUTJ-YOEHRIQHSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 17.343987
• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 1.6078342
• LogD (pH = 7.4): 3.0361376
• Log P: 3.2121391
• 摩尔折射率: 83.7702 cm^3
• 极化性: 32.617107 Å^3
• 极化表面积: 23.55 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: 2
• 质子供体: 0
• Log P: 4.83
• LOG S: -2.62
• 极化表面积: 23.55 Å^2
• 可自由旋转的化学键: 3