(1S,4R)-4,7,7-trimethyl-3-oxo-N-{[5-(propan-2-yl)-1,2,4-oxadiazol-3-yl]methyl}-2-oxabicyclo[2.2.1]heptane-1-carboxamide

• ChemBase编号: 833380
• 分子式: C16H23N3O4
• 平均质量: 321.37152
• 单一同位素质量: 321.16885623
• SMILES: [C@]12(OC(=O)[C@@](C1(C)C)(CC2)C)C(=O)NCc1nc(on1)C(C)C
• Canonical SMILES: O=C([C@@]12CC[C@](C2(C)C)(C(=O)O1)C)NCc1noc(n1)C(C)C
• InChI: InChI=1S/C16H23N3O4/c1-9(2)11-18-10(19-23-11)8-17-12(20)16-7-6-15(5,13(21)22-16)14(16,3)4/h9H,6-8H2,1-5H3,(H,17,20)/t15-,16+/m0/s1
• InChIKey: ZMTKBCGVWVMCDY-JKSUJKDBSA-N

名称和登记号

名称

• IUPAC标准名: (1S,4R)-4,7,7-trimethyl-3-oxo-N-{[5-(propan-2-yl)-1,2,4-oxadiazol-3-yl]methyl}-2-oxabicyclo[2.2.1]heptane-1-carboxamide
• IUPAC传统名: (1S,4R)-N-[(5-isopropyl-1,2,4-oxadiazol-3-yl)methyl]-4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carboxamide
• 别名: (1S*,4R*)-N-[(5-isopropyl-1,2,4-oxadiazol-3-yl)methyl]-4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carboxamide

理论计算性质

JChem

• Acid pKa: 12.100078
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.446057
• LogD (pH = 7.4): 2.4460492
• Log P: 2.446057
• 摩尔折射率: 82.0177 cm^3
• 极化性: 31.757875 Å^3
• 极化表面积: 94.32 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: 0.73
• LOG S: -2.36
• 极化表面积: 94.32 Å^2
• 可自由旋转的化学键: 3