3,5-dimethoxy-2-{[(1S,6R)-3-methyl-3,9-diazabicyclo[4.2.1]nonan-9-yl]methyl}benzoic acid

• ChemBase编号: 505533
• 分子式: C18H26N2O4
• 平均质量: 334.41004
• 单一同位素质量: 334.18925732
• SMILES: N1(Cc2c(C(=O)O)cc(cc2OC)OC)[C@@H]2CN(CC[C@H]1CC2)C
• Canonical SMILES: COc1cc(OC)c(c(c1)C(=O)O)CN1[C@H]2CCN(C[C@@H]1CC2)C
• InChI: InChI=1S/C18H26N2O4/c1-19-7-6-12-4-5-13(10-19)20(12)11-16-15(18(21)22)8-14(23-2)9-17(16)24-3/h8-9,12-13H,4-7,10-11H2,1-3H3,(H,21,22)/t12-,13+/m1/s1
• InChIKey: MCJRHQNVIBKWLU-OLZOCXBDSA-N

名称和登记号

名称

• IUPAC标准名: 3,5-dimethoxy-2-{[(1S,6R)-3-methyl-3,9-diazabicyclo[4.2.1]nonan-9-yl]methyl}benzoic acid
• IUPAC传统名: 3,5-dimethoxy-2-{[(1S,6R)-3-methyl-3,9-diazabicyclo[4.2.1]nonan-9-yl]methyl}benzoic acid
• 别名: 3,5-dimethoxy-2-{[(1S*,6R*)-3-methyl-3,9-diazabicyclo[4.2.1]non-9-yl]methyl}benzoic acid

理论计算性质

JChem

• Acid pKa: 2.7170506
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -2.1711674
• LogD (pH = 7.4): -1.1065954
• Log P: -1.0653574
• 摩尔折射率: 92.5802 cm^3
• 极化性: 35.863716 Å^3
• 极化表面积: 62.24 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: 6
• 质子供体: 1
• Log P: 1.9
• LOG S: -3.26
• 极化表面积: 62.24 Å^2
• 可自由旋转的化学键: 5