3-methoxy-5-[(1S,5R)-3-methyl-3,6-diazabicyclo[3.2.2]nonane-6-carbonyl]benzoic acid

• ChemBase编号: 835693
• 分子式: C17H22N2O4
• 平均质量: 318.36758
• 单一同位素质量: 318.15795719
• SMILES: N1(C(=O)c2cc(C(=O)O)cc(c2)OC)[C@H]2CN(C[C@@H](C1)CC2)C
• Canonical SMILES: COc1cc(cc(c1)C(=O)O)C(=O)N1C[C@H]2CC[C@@H]1CN(C2)C
• InChI: InChI=1S/C17H22N2O4/c1-18-8-11-3-4-14(10-18)19(9-11)16(20)12-5-13(17(21)22)7-15(6-12)23-2/h5-7,11,14H,3-4,8-10H2,1-2H3,(H,21,22)/t11-,14+/m0/s1
• InChIKey: PQMKPWWFVQATMS-SMDDNHRTSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.5401957
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.5436287
• LogD (pH = 7.4): -1.5664557
• Log P: -1.54171
• 摩尔折射率: 86.5207 cm^3
• 极化性: 32.8387 Å^3
• 极化表面积: 70.08 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.87
• LOG S: -3.12
• 极化表面积: 70.08 Å^2
• 可自由旋转的化学键: 3