(1S,5R)-3-[3-(4-fluorophenoxy)propyl]-6-(pyridin-2-ylmethyl)-3,6-diazabicyclo[3.2.2]nonane

• ChemBase编号: 675912
• 分子式: C22H28FN3O
• 平均质量: 369.4756232
• 单一同位素质量: 369.22164075
• SMILES: N1([C@H]2CN(C[C@@H](C1)CC2)CCCOc1ccc(F)cc1)Cc1ncccc1
• Canonical SMILES: Fc1ccc(cc1)OCCCN1C[C@@H]2CC[C@H](C1)N(C2)Cc1ccccn1
• InChI: InChI=1S/C22H28FN3O/c23-19-6-9-22(10-7-19)27-13-3-12-25-14-18-5-8-21(17-25)26(15-18)16-20-4-1-2-11-24-20/h1-2,4,6-7,9-11,18,21H,3,5,8,12-17H2/t18-,21+/m0/s1
• InChIKey: TTYLNBSBTBAYHM-GHTZIAJQSA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-3-[3-(4-fluorophenoxy)propyl]-6-(pyridin-2-ylmethyl)-3,6-diazabicyclo[3.2.2]nonane
• IUPAC传统名: (1S,5R)-3-[3-(4-fluorophenoxy)propyl]-6-(pyridin-2-ylmethyl)-3,6-diazabicyclo[3.2.2]nonane
• 别名: (1S*,5R*)-3-[3-(4-fluorophenoxy)propyl]-6-(2-pyridinylmethyl)-3,6-diazabicyclo[3.2.2]nonane

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.32686728
• LogD (pH = 7.4): 1.093219
• Log P: 3.042359
• 摩尔折射率: 105.4271 cm^3
• 极化性: 41.200188 Å^3
• 极化表面积: 28.6 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.97
• LOG S: -2.12
• 极化表面积: 28.6 Å^2
• 可自由旋转的化学键: 7