4-{[(1S,5R)-6-(2-methoxyethyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]methyl}benzoic acid

• ChemBase编号: 671393
• 分子式: C18H26N2O3
• 平均质量: 318.41064
• 单一同位素质量: 318.1943427
• SMILES: N1(C[C@@H]2N(C[C@H](C1)CC2)CCOC)Cc1ccc(C(=O)O)cc1
• Canonical SMILES: COCCN1C[C@H]2CC[C@@H]1CN(C2)Cc1ccc(cc1)C(=O)O
• InChI: InChI=1S/C18H26N2O3/c1-23-9-8-20-12-15-4-7-17(20)13-19(11-15)10-14-2-5-16(6-3-14)18(21)22/h2-3,5-6,15,17H,4,7-13H2,1H3,(H,21,22)/t15-,17+/m0/s1
• InChIKey: ABEBBVKAOWONNE-DOTOQJQBSA-N

名称和登记号

名称

• IUPAC标准名: 4-{[(1S,5R)-6-(2-methoxyethyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]methyl}benzoic acid
• IUPAC传统名: 4-{[(1S,5R)-6-(2-methoxyethyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]methyl}benzoic acid
• 别名: 4-{[(1S*,5R*)-6-(2-methoxyethyl)-3,6-diazabicyclo[3.2.2]non-3-yl]methyl}benzoic acid

理论计算性质

JChem

• Acid pKa: 3.8524637
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.85961777
• LogD (pH = 7.4): -0.79246724
• Log P: -0.7912916
• 摩尔折射率: 90.7719 cm^3
• 极化性: 35.19191 Å^3
• 极化表面积: 53.01 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.51
• LOG S: -2.81
• 极化表面积: 53.01 Å^2
• 可自由旋转的化学键: 6