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

• ChemBase编号: 350443
• 分子式: C17H24N4O5
• 平均质量: 364.39626
• 单一同位素质量: 364.17466989
• SMILES: N1(C(=O)[C@@H]2CN(C(=O)CNC(=O)OC)C[C@H]1CC2)Cc1c(onc1C)C
• Canonical SMILES: COC(=O)NCC(=O)N1C[C@@H]2CC[C@H](C1)N(C2=O)Cc1c(C)noc1C
• InChI: InChI=1S/C17H24N4O5/c1-10-14(11(2)26-19-10)9-21-13-5-4-12(16(21)23)7-20(8-13)15(22)6-18-17(24)25-3/h12-13H,4-9H2,1-3H3,(H,18,24)/t12-,13+/m0/s1
• InChIKey: UUMYKTMRKYQFAF-QWHCGFSZSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.853781
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.89135116
• LogD (pH = 7.4): -0.89131045
• Log P: -0.89130855
• 摩尔折射率: 92.0269 cm^3
• 极化性: 34.9658 Å^3
• 极化表面积: 104.98 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: -0.26
• LOG S: -2.94
• 极化表面积: 104.98 Å^2
• 可自由旋转的化学键: 5