(1R,5R)-N-(3-fluorophenyl)-6-methyl-3,6-diazabicyclo[3.2.2]nonane-3-carboxamide

• ChemBase编号: 445522
• 分子式: C15H20FN3O
• 平均质量: 277.3372032
• 单一同位素质量: 277.1590405
• SMILES: N1(C(=O)Nc2cc(F)ccc2)C[C@@H]2N(C[C@H](C1)CC2)C
• Canonical SMILES: Fc1cccc(c1)NC(=O)N1C[C@@H]2CC[C@H](C1)N(C2)C
• InChI: InChI=1S/C15H20FN3O/c1-18-8-11-5-6-14(18)10-19(9-11)15(20)17-13-4-2-3-12(16)7-13/h2-4,7,11,14H,5-6,8-10H2,1H3,(H,17,20)/t11-,14-/m1/s1
• InChIKey: ARJBNBYLCVVAQI-BXUZGUMPSA-N

名称和登记号

名称

• IUPAC标准名: (1R,5R)-N-(3-fluorophenyl)-6-methyl-3,6-diazabicyclo[3.2.2]nonane-3-carboxamide
• IUPAC传统名: (1R,5R)-N-(3-fluorophenyl)-6-methyl-3,6-diazabicyclo[3.2.2]nonane-3-carboxamide
• 别名: (1R*,5R*)-N-(3-fluorophenyl)-6-methyl-3,6-diazabicyclo[3.2.2]nonane-3-carboxamide

理论计算性质

JChem

• Acid pKa: 12.865986
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): -0.96988654
• LogD (pH = 7.4): 0.7854479
• Log P: 1.8846705
• 摩尔折射率: 77.479 cm^3
• 极化性: 28.97281 Å^3
• 极化表面积: 35.58 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: 2.0
• LOG S: -2.93
• 极化表面积: 35.58 Å^2
• 可自由旋转的化学键: 1