(1R,2R,6S,7S)-4-[2-(1H-1,2,4-triazol-1-yl)benzoyl]-10-oxa-4-azatricyclo[5.2.1.02,6]decane

• ChemBase编号: 764629
• 分子式: C17H18N4O2
• 平均质量: 310.35042
• 单一同位素质量: 310.14297584
• SMILES: N1(C(=O)c2c(n3ncnc3)cccc2)C[C@@H]2[C@H](C1)[C@@H]1O[C@H]2CC1
• Canonical SMILES: O=C(c1ccccc1n1cncn1)N1C[C@@H]2[C@H](C1)[C@@H]1O[C@H]2CC1
• InChI: InChI=1S/C17H18N4O2/c22-17(11-3-1-2-4-14(11)21-10-18-9-19-21)20-7-12-13(8-20)16-6-5-15(12)23-16/h1-4,9-10,12-13,15-16H,5-8H2/t12-,13+,15+,16-
• InChIKey: YHZCCMDHQABAIO-UPUJQMMVSA-N

名称和登记号

名称

• IUPAC标准名: (1R,2R,6S,7S)-4-[2-(1H-1,2,4-triazol-1-yl)benzoyl]-10-oxa-4-azatricyclo[5.2.1.0^2,^6]decane
• IUPAC传统名: (1R,2R,6S,7S)-4-[2-(1,2,4-triazol-1-yl)benzoyl]-10-oxa-4-azatricyclo[5.2.1.0^2,^6]decane
• 别名: (1R*,2R*,6S*,7S*)-4-[2-(1H-1,2,4-triazol-1-yl)benzoyl]-10-oxa-4-azatricyclo[5.2.1.0~2,6~]decane

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.7029751
• LogD (pH = 7.4): 0.7030704
• Log P: 0.70307165
• 摩尔折射率: 85.9809 cm^3
• 极化性: 32.60807 Å^3
• 极化表面积: 60.25 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: -0.52
• LOG S: -2.33
• 极化表面积: 60.25 Å^2
• 可自由旋转的化学键: 2