(1R,5R)-6-[3-(4-fluorophenoxy)propyl]-N,N-dimethyl-3,6-diazabicyclo[3.2.2]nonane-3-carboxamide

• ChemBase编号: 449760
• 分子式: C19H28FN3O2
• 平均质量: 349.4429232
• 单一同位素质量: 349.21655537
• SMILES: N1(C(=O)N(C)C)C[C@@H]2N(C[C@H](C1)CC2)CCCOc1ccc(F)cc1
• Canonical SMILES: Fc1ccc(cc1)OCCCN1C[C@H]2CC[C@@H]1CN(C2)C(=O)N(C)C
• InChI: InChI=1S/C19H28FN3O2/c1-21(2)19(24)23-13-15-4-7-17(14-23)22(12-15)10-3-11-25-18-8-5-16(20)6-9-18/h5-6,8-9,15,17H,3-4,7,10-14H2,1-2H3/t15-,17-/m1/s1
• InChIKey: RJXUKKSHSKLRHX-NVXWUHKLSA-N

名称和登记号

名称

• IUPAC标准名: (1R,5R)-6-[3-(4-fluorophenoxy)propyl]-N,N-dimethyl-3,6-diazabicyclo[3.2.2]nonane-3-carboxamide
• IUPAC传统名: (1R,5R)-6-[3-(4-fluorophenoxy)propyl]-N,N-dimethyl-3,6-diazabicyclo[3.2.2]nonane-3-carboxamide
• 别名: (1R*,5R*)-6-[3-(4-fluorophenoxy)propyl]-N,N-dimethyl-3,6-diazabicyclo[3.2.2]nonane-3-carboxamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -1.009792
• LogD (pH = 7.4): 0.7535399
• Log P: 1.7947874
• 摩尔折射率: 96.2349 cm^3
• 极化性: 37.029106 Å^3
• 极化表面积: 36.02 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 3.26
• LOG S: -4.53
• 极化表面积: 36.02 Å^2
• 可自由旋转的化学键: 5