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

• ChemBase编号: 686622
• 分子式: C16H23N3O4
• 平均质量: 321.37152
• 单一同位素质量: 321.16885623
• SMILES: [C@]12(C(=O)O[C@@](C1(C)C)(CC2)C)C(=O)NCc1n[nH]c(c1)COC
• Canonical SMILES: COCc1[nH]nc(c1)CNC(=O)[C@@]12CC[C@](C2(C)C)(OC1=O)C
• InChI: InChI=1S/C16H23N3O4/c1-14(2)15(3)5-6-16(14,13(21)23-15)12(20)17-8-10-7-11(9-22-4)19-18-10/h7H,5-6,8-9H2,1-4H3,(H,17,20)(H,18,19)/t15-,16+/m1/s1
• InChIKey: NSOJNXFOSJNPMR-CVEARBPZSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.768548
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.8171995
• LogD (pH = 7.4): 0.81721944
• Log P: 0.817238
• 摩尔折射率: 83.0896 cm^3
• 极化性: 32.351364 Å^3
• 极化表面积: 93.31 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: 2
• Log P: -0.56
• LOG S: -2.38
• 极化表面积: 93.31 Å^2
• 可自由旋转的化学键: 5