4-{[(1S,5R)-6-propyl-3,6-diazabicyclo[3.2.2]nonan-3-yl]methyl}benzoic acid

• ChemBase编号: 703980
• 分子式: C18H26N2O2
• 平均质量: 302.41124
• 单一同位素质量: 302.19942808
• SMILES: N1(C[C@@H]2N(C[C@H](C1)CC2)CCC)Cc1ccc(C(=O)O)cc1
• Canonical SMILES: CCCN1C[C@H]2CC[C@@H]1CN(C2)Cc1ccc(cc1)C(=O)O
• InChI: InChI=1S/C18H26N2O2/c1-2-9-20-12-15-5-8-17(20)13-19(11-15)10-14-3-6-16(7-4-14)18(21)22/h3-4,6-7,15,17H,2,5,8-13H2,1H3,(H,21,22)/t15-,17+/m0/s1
• InChIKey: QFHDFWSMRZQOKQ-DOTOQJQBSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.991883
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.483653
• LogD (pH = 7.4): 0.11632522
• Log P: 0.10805943
• 摩尔折射率: 89.001 cm^3
• 极化性: 34.50129 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: 2.83
• LOG S: -3.82
• 极化表面积: 43.78 Å^2
• 可自由旋转的化学键: 5