(1S,5R)-N-(4-cyano-2-fluorophenyl)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octane-6-carboxamide

• ChemBase编号: 506313
• 分子式: C18H22FN3O
• 平均质量: 315.3851832
• 单一同位素质量: 315.17469056
• SMILES: N1(C(=O)Nc2c(cc(C#N)cc2)F)[C@H]2C[C@@](C1)(CC(C2)(C)C)C
• Canonical SMILES: N#Cc1ccc(c(c1)F)NC(=O)N1C[C@@]2(C[C@H]1CC(C2)(C)C)C
• InChI: InChI=1S/C18H22FN3O/c1-17(2)7-13-8-18(3,10-17)11-22(13)16(23)21-15-5-4-12(9-20)6-14(15)19/h4-6,13H,7-8,10-11H2,1-3H3,(H,21,23)/t13-,18-/m1/s1
• InChIKey: DLLXGOFKKHMSCP-FZKQIMNGSA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-N-(4-cyano-2-fluorophenyl)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octane-6-carboxamide
• IUPAC传统名: (1S,5R)-N-(4-cyano-2-fluorophenyl)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octane-6-carboxamide
• 别名: (1S*,5R*)-N-(4-cyano-2-fluorophenyl)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octane-6-carboxamide

理论计算性质

JChem

• Acid pKa: 11.311856
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 3.534769
• LogD (pH = 7.4): 3.5347192
• Log P: 3.5347698
• 摩尔折射率: 87.9041 cm^3
• 极化性: 32.960503 Å^3
• 极化表面积: 56.13 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 3.49
• LOG S: -4.75
• 极化表面积: 56.13 Å^2
• 可自由旋转的化学键: 1