methyl 2-{4-[(1R,4S)-1,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-4-amido]piperidin-1-yl}acetate

• ChemBase编号: 481162
• 分子式: C18H28N2O5
• 平均质量: 352.42532
• 单一同位素质量: 352.19982201
• SMILES: [C@]12(C(=O)O[C@@](C1(C)C)(CC2)C)C(=O)NC1CCN(CC(=O)OC)CC1
• Canonical SMILES: COC(=O)CN1CCC(CC1)NC(=O)[C@@]12CC[C@](C2(C)C)(OC1=O)C
• InChI: InChI=1S/C18H28N2O5/c1-16(2)17(3)7-8-18(16,15(23)25-17)14(22)19-12-5-9-20(10-6-12)11-13(21)24-4/h12H,5-11H2,1-4H3,(H,19,22)/t17-,18+/m1/s1
• InChIKey: QWKXTKSDDOLRIJ-MSOLQXFVSA-N

名称和登记号

名称

• IUPAC标准名: methyl 2-{4-[(1R,4S)-1,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-4-amido]piperidin-1-yl}acetate
• IUPAC传统名: methyl 2-{4-[(1R,4S)-1,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-4-amido]piperidin-1-yl}acetate
• 别名: methyl [4-({[(1R,4S)-1,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]hept-4-yl]carbonyl}amino)piperidin-1-yl]acetate

理论计算性质

JChem

• Acid pKa: 15.250275
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.3001151
• LogD (pH = 7.4): 0.52890664
• Log P: 0.56201464
• 摩尔折射率: 90.172 cm^3
• 极化性: 36.02935 Å^3
• 极化表面积: 84.94 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: 0.45
• LOG S: -2.15
• 极化表面积: 84.94 Å^2
• 可自由旋转的化学键: 5