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

• ChemBase编号: 786278
• 分子式: C19H29FN2O2
• 平均质量: 336.4441632
• 单一同位素质量: 336.2213064
• SMILES: N1([C@H]2CN(C[C@@H](C1)CC2)CCCOc1ccc(F)cc1)CCOC
• Canonical SMILES: COCCN1C[C@H]2CC[C@@H]1CN(C2)CCCOc1ccc(cc1)F
• InChI: InChI=1S/C19H29FN2O2/c1-23-12-10-22-14-16-3-6-18(22)15-21(13-16)9-2-11-24-19-7-4-17(20)5-8-19/h4-5,7-8,16,18H,2-3,6,9-15H2,1H3/t16-,18+/m0/s1
• InChIKey: PTSFNNYPORWOMH-FUHWJXTLSA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-3-[3-(4-fluorophenoxy)propyl]-6-(2-methoxyethyl)-3,6-diazabicyclo[3.2.2]nonane
• IUPAC传统名: (1S,5R)-3-[3-(4-fluorophenoxy)propyl]-6-(2-methoxyethyl)-3,6-diazabicyclo[3.2.2]nonane
• 别名: (1S*,5R*)-3-[3-(4-fluorophenoxy)propyl]-6-(2-methoxyethyl)-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): -1.3736086
• LogD (pH = 7.4): 0.13659663
• Log P: 2.407111
• 摩尔折射率: 94.5371 cm^3
• 极化性: 36.885098 Å^3
• 极化表面积: 24.94 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.73
• LOG S: -2.98
• 极化表面积: 24.94 Å^2
• 可自由旋转的化学键: 8