(1R,2R,4R)-N-methyl-N-{[3-(pyridin-3-yl)-1,2,4-oxadiazol-5-yl]methyl}bicyclo[2.2.1]hept-5-ene-2-carboxamide

• ChemBase编号: 743790
• 分子式: C17H18N4O2
• 平均质量: 310.35042
• 单一同位素质量: 310.14297584
• SMILES: n1c(noc1CN(C(=O)[C@H]1[C@H]2C=C[C@@H](C1)C2)C)c1cnccc1
• Canonical SMILES: O=C([C@@H]1C[C@H]2C[C@@H]1C=C2)N(Cc1onc(n1)c1cccnc1)C
• InChI: InChI=1S/C17H18N4O2/c1-21(17(22)14-8-11-4-5-12(14)7-11)10-15-19-16(20-23-15)13-3-2-6-18-9-13/h2-6,9,11-12,14H,7-8,10H2,1H3/t11-,12+,14-/m1/s1
• InChIKey: NOSKIZSJTRWBNQ-MBNYWOFBSA-N

名称和登记号

名称

• IUPAC标准名: (1R,2R,4R)-N-methyl-N-{[3-(pyridin-3-yl)-1,2,4-oxadiazol-5-yl]methyl}bicyclo[2.2.1]hept-5-ene-2-carboxamide
• IUPAC传统名: (1R,2R,4R)-N-methyl-N-{[3-(pyridin-3-yl)-1,2,4-oxadiazol-5-yl]methyl}bicyclo[2.2.1]hept-5-ene-2-carboxamide
• 别名: (1R*,2R*,4R*)-N-methyl-N-{[3-(3-pyridinyl)-1,2,4-oxadiazol-5-yl]methyl}bicyclo[2.2.1]hept-5-ene-2-carboxamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.7235405
• LogD (pH = 7.4): 1.7292436
• Log P: 1.729317
• 摩尔折射率: 97.082 cm^3
• 极化性: 32.753944 Å^3
• 极化表面积: 72.12 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: 5
• 质子供体: 0
• Log P: 1.98
• LOG S: -3.15
• 极化表面积: 72.12 Å^2
• 可自由旋转的化学键: 4