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

• ChemBase编号: 364574
• 分子式: C17H24N2O2
• 平均质量: 288.38466
• 单一同位素质量: 288.18377802
• SMILES: N1([C@H]2CN(C[C@@H](C1)CC2)CCC(=O)O)Cc1ccccc1
• Canonical SMILES: OC(=O)CCN1C[C@@H]2CC[C@H](C1)N(C2)Cc1ccccc1
• InChI: InChI=1S/C17H24N2O2/c20-17(21)8-9-18-10-15-6-7-16(13-18)19(12-15)11-14-4-2-1-3-5-14/h1-5,15-16H,6-13H2,(H,20,21)/t15-,16+/m0/s1
• InChIKey: SDHNSLLQLFZQLN-JKSUJKDBSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.5540924
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.73804444
• LogD (pH = 7.4): -0.6852479
• Log P: -0.6858206
• 摩尔折射率: 83.2562 cm^3
• 极化性: 32.688915 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

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.89
• LOG S: -4.99
• 极化表面积: 43.78 Å^2
• 可自由旋转的化学键: 5