(1R,5S,8S)-3-[4-(3-fluorophenyl)benzoyl]-N,N-dimethyl-3-azabicyclo[3.2.1]octan-8-amine

• ChemBase编号: 690513
• 分子式: C22H25FN2O
• 平均质量: 352.4451032
• 单一同位素质量: 352.19509165
• SMILES: N1(C(=O)c2ccc(c3cc(F)ccc3)cc2)C[C@@H]2[C@@H]([C@H](C1)CC2)N(C)C
• Canonical SMILES: CN([C@@H]1[C@H]2CC[C@@H]1CN(C2)C(=O)c1ccc(cc1)c1cccc(c1)F)C
• InChI: InChI=1S/C22H25FN2O/c1-24(2)21-18-10-11-19(21)14-25(13-18)22(26)16-8-6-15(7-9-16)17-4-3-5-20(23)12-17/h3-9,12,18-19,21H,10-11,13-14H2,1-2H3/t18-,19+,21+
• InChIKey: XSCHHQOECDJOGB-KXTWHKPSSA-N

名称和登记号

名称

• IUPAC标准名: (1R,5S,8S)-3-[4-(3-fluorophenyl)benzoyl]-N,N-dimethyl-3-azabicyclo[3.2.1]octan-8-amine
• IUPAC传统名: (1R,5S,8S)-3-[4-(3-fluorophenyl)benzoyl]-N,N-dimethyl-3-azabicyclo[3.2.1]octan-8-amine
• 别名: (8-syn)-3-[(3'-fluorobiphenyl-4-yl)carbonyl]-N,N-dimethyl-3-azabicyclo[3.2.1]octan-8-amine

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 0.119516216
• LogD (pH = 7.4): 0.99797094
• Log P: 3.582893
• 摩尔折射率: 102.7641 cm^3
• 极化性: 40.40977 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: 2.86
• LOG S: -4.21
• 极化表面积: 23.55 Å^2
• 可自由旋转的化学键: 3