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

• ChemBase编号: 537391
• 分子式: C18H26N2O4
• 平均质量: 334.41004
• 单一同位素质量: 334.18925732
• SMILES: [C@]12(OC(=O)[C@@](C1(C)C)(CC2)C)C(=O)NCc1cc(no1)CC(C)C
• Canonical SMILES: CC(Cc1noc(c1)CNC(=O)[C@@]12CC[C@](C2(C)C)(C(=O)O1)C)C
• InChI: InChI=1S/C18H26N2O4/c1-11(2)8-12-9-13(24-20-12)10-19-14(21)18-7-6-17(5,15(22)23-18)16(18,3)4/h9,11H,6-8,10H2,1-5H3,(H,19,21)/t17-,18+/m0/s1
• InChIKey: AWNFFRRUTNAZDG-ZWKOTPCHSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.58723
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.7177029
• LogD (pH = 7.4): 2.717703
• Log P: 2.7177057
• 摩尔折射率: 87.9363 cm^3
• 极化性: 34.418816 Å^3
• 极化表面积: 81.43 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: 5
• 质子供体: 1
• Log P: 1.89
• LOG S: -3.3
• 极化表面积: 81.43 Å^2
• 可自由旋转的化学键: 4