(1R,4S)-1,7,7-trimethyl-3-oxo-N-[3-(pyridin-3-yloxy)propyl]-2-oxabicyclo[2.2.1]heptane-4-carboxamide

• ChemBase编号: 775370
• 分子式: C18H24N2O4
• 平均质量: 332.39416
• 单一同位素质量: 332.17360726
• SMILES: [C@]12(C(=O)O[C@@](C1(C)C)(CC2)C)C(=O)NCCCOc1cnccc1
• Canonical SMILES: O=C([C@@]12CC[C@](C2(C)C)(OC1=O)C)NCCCOc1cccnc1
• InChI: InChI=1S/C18H24N2O4/c1-16(2)17(3)7-8-18(16,15(22)24-17)14(21)20-10-5-11-23-13-6-4-9-19-12-13/h4,6,9,12H,5,7-8,10-11H2,1-3H3,(H,20,21)/t17-,18+/m1/s1
• InChIKey: ZKYLNGHEKKMJJU-MSOLQXFVSA-N

名称和登记号

名称

• IUPAC标准名: (1R,4S)-1,7,7-trimethyl-3-oxo-N-[3-(pyridin-3-yloxy)propyl]-2-oxabicyclo[2.2.1]heptane-4-carboxamide
• IUPAC传统名: (1R,4S)-1,7,7-trimethyl-3-oxo-N-[3-(pyridin-3-yloxy)propyl]-2-oxabicyclo[2.2.1]heptane-4-carboxamide
• 别名: (1R,4S)-1,7,7-trimethyl-3-oxo-N-[3-(pyridin-3-yloxy)propyl]-2-oxabicyclo[2.2.1]heptane-4-carboxamide

理论计算性质

JChem

• Acid pKa: 15.058903
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.3278102
• LogD (pH = 7.4): 1.3966956
• Log P: 1.397668
• 摩尔折射率: 87.1279 cm^3
• 极化性: 34.59605 Å^3
• 极化表面积: 77.52 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.1
• LOG S: -2.56
• 极化表面积: 77.52 Å^2
• 可自由旋转的化学键: 6