3-[(1S,5R)-3-[(4-fluorophenyl)methyl]-3,6-diazabicyclo[3.2.2]nonan-6-yl]propanoic acid

• ChemBase编号: 733770
• 分子式: C17H23FN2O2
• 平均质量: 306.3751232
• 单一同位素质量: 306.17435621
• SMILES: N1([C@H]2CN(C[C@@H](C1)CC2)Cc1ccc(F)cc1)CCC(=O)O
• Canonical SMILES: OC(=O)CCN1C[C@H]2CC[C@@H]1CN(C2)Cc1ccc(cc1)F
• InChI: InChI=1S/C17H23FN2O2/c18-15-4-1-13(2-5-15)9-19-10-14-3-6-16(12-19)20(11-14)8-7-17(21)22/h1-2,4-5,14,16H,3,6-12H2,(H,21,22)/t14-,16+/m0/s1
• InChIKey: DQAUVWIHEJYIMH-GOEBONIOSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(1S,5R)-3-[(4-fluorophenyl)methyl]-3,6-diazabicyclo[3.2.2]nonan-6-yl]propanoic acid
• IUPAC传统名: 3-[(1S,5R)-3-[(4-fluorophenyl)methyl]-3,6-diazabicyclo[3.2.2]nonan-6-yl]propanoic acid
• 别名: 3-[(1S*,5R*)-3-(4-fluorobenzyl)-3,6-diazabicyclo[3.2.2]non-6-yl]propanoic acid

理论计算性质

JChem

• Log P: -0.5434636
• 摩尔折射率: 83.4726 cm^3
• 极化性: 32.354237 Å^3
• 极化表面积: 43.78 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• Acid pKa: 3.5164533
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.6034095
• LogD (pH = 7.4): -0.54305816

Provided by Chembridge

• Log P: 1.95
• LOG S: -5.17
• 极化表面积: 43.78 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 4
• 质子供体: 1