4-{[(1S,5R)-6-[(dimethyl-1,2-oxazol-4-yl)methyl]-7-oxo-3,6-diazabicyclo[3.2.2]nonan-3-yl]methyl}benzoic acid

• ChemBase编号: 826855
• 分子式: C21H25N3O4
• 平均质量: 383.4409
• 单一同位素质量: 383.1845063
• SMILES: N1(C(=O)[C@@H]2CN(C[C@H]1CC2)Cc1ccc(C(=O)O)cc1)Cc1c(onc1C)C
• Canonical SMILES: OC(=O)c1ccc(cc1)CN1C[C@@H]2CC[C@H](C1)N(C2=O)Cc1c(C)noc1C
• InChI: InChI=1S/C21H25N3O4/c1-13-19(14(2)28-22-13)12-24-18-8-7-17(20(24)25)10-23(11-18)9-15-3-5-16(6-4-15)21(26)27/h3-6,17-18H,7-12H2,1-2H3,(H,26,27)/t17-,18+/m0/s1
• InChIKey: YODYBRCIRGZKOS-ZWKOTPCHSA-N

名称和登记号

名称

• IUPAC标准名: 4-{[(1S,5R)-6-[(dimethyl-1,2-oxazol-4-yl)methyl]-7-oxo-3,6-diazabicyclo[3.2.2]nonan-3-yl]methyl}benzoic acid
• IUPAC传统名: 4-{[(1S,5R)-6-[(dimethyl-1,2-oxazol-4-yl)methyl]-7-oxo-3,6-diazabicyclo[3.2.2]nonan-3-yl]methyl}benzoic acid
• 别名: 4-({(1S*,5R*)-6-[(3,5-dimethylisoxazol-4-yl)methyl]-7-oxo-3,6-diazabicyclo[3.2.2]non-3-yl}methyl)benzoic acid

理论计算性质

JChem

• Acid pKa: 3.672921
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.9640128
• LogD (pH = 7.4): -1.0306885
• Log P: -0.9625629
• 摩尔折射率: 105.1974 cm^3
• 极化性: 39.635563 Å^3
• 极化表面积: 86.88 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: 1.73
• LOG S: -3.47
• 极化表面积: 86.88 Å^2
• 可自由旋转的化学键: 5