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

• ChemBase编号: 531285
• 分子式: C15H21N3O4
• 平均质量: 307.34494
• 单一同位素质量: 307.15320617
• SMILES: N1(C(=O)[C@@H]2CN(C[C@H]1CC2)CC(=O)O)Cc1c(onc1C)C
• Canonical SMILES: OC(=O)CN1C[C@@H]2CC[C@H](C1)N(C2=O)Cc1c(C)noc1C
• InChI: InChI=1S/C15H21N3O4/c1-9-13(10(2)22-16-9)7-18-12-4-3-11(15(18)21)5-17(6-12)8-14(19)20/h11-12H,3-8H2,1-2H3,(H,19,20)/t11-,12+/m0/s1
• InChIKey: KVWZOSQWAWYJFK-NWDGAFQWSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 0.8403211
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.8796263
• LogD (pH = 7.4): -2.901056
• Log P: -2.8795795
• 摩尔折射率: 79.4132 cm^3
• 极化性: 30.144287 Å^3
• 极化表面积: 86.88 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 0.49
• LOG S: -3.93
• 极化表面积: 86.88 Å^2
• 可自由旋转的化学键: 4