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

• ChemBase编号: 552391
• 分子式: C20H23N3O3
• 平均质量: 353.41492
• 单一同位素质量: 353.17394161
• SMILES: [C@]12(C(=O)O[C@@](C1(C)C)(CC2)C)C(=O)NCc1c(n2cncc2)cccc1
• Canonical SMILES: O=C([C@@]12CC[C@](C2(C)C)(OC1=O)C)NCc1ccccc1n1cncc1
• InChI: InChI=1S/C20H23N3O3/c1-18(2)19(3)8-9-20(18,17(25)26-19)16(24)22-12-14-6-4-5-7-15(14)23-11-10-21-13-23/h4-7,10-11,13H,8-9,12H2,1-3H3,(H,22,24)/t19-,20+/m1/s1
• InChIKey: GILUVINSIJDKIO-UXHICEINSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.182602
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.9241531
• LogD (pH = 7.4): 2.3665955
• Log P: 2.3989687
• 摩尔折射率: 106.4282 cm^3
• 极化性: 38.18531 Å^3
• 极化表面积: 73.22 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: 4
• 质子供体: 1
• Log P: 1.36
• LOG S: -2.94
• 极化表面积: 73.22 Å^2
• 可自由旋转的化学键: 4