(2S,3R)-3-[3-(2-phenylethyl)-1H-1,2,4-triazol-5-yl]-N-(prop-2-en-1-yl)bicyclo[2.2.1]heptane-2-carboxamide

• ChemBase编号: 726564
• 分子式: C21H26N4O
• 平均质量: 350.45734
• 单一同位素质量: 350.21066147
• SMILES: c1(nc(n[nH]1)CCc1ccccc1)[C@H]1[C@H](C2CC1CC2)C(=O)NCC=C
• Canonical SMILES: C=CCNC(=O)[C@H]1C2CCC([C@H]1c1[nH]nc(n1)CCc1ccccc1)C2
• InChI: InChI=1S/C21H26N4O/c1-2-12-22-21(26)19-16-10-9-15(13-16)18(19)20-23-17(24-25-20)11-8-14-6-4-3-5-7-14/h2-7,15-16,18-19H,1,8-13H2,(H,22,26)(H,23,24,25)/t15?,16?,18-,19+/m1/s1
• InChIKey: YTDHTFHSQXZBFM-HWMSQKFYSA-N

名称和登记号

名称

• IUPAC标准名: (2S,3R)-3-[3-(2-phenylethyl)-1H-1,2,4-triazol-5-yl]-N-(prop-2-en-1-yl)bicyclo[2.2.1]heptane-2-carboxamide
• IUPAC传统名: (2S,3R)-3-[5-(2-phenylethyl)-2H-1,2,4-triazol-3-yl]-N-(prop-2-en-1-yl)bicyclo[2.2.1]heptane-2-carboxamide
• 别名: (2S*,3R*)-N-allyl-3-[3-(2-phenylethyl)-1H-1,2,4-triazol-5-yl]bicyclo[2.2.1]heptane-2-carboxamide

理论计算性质

JChem

• Acid pKa: 8.913092
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 3.7219934
• LogD (pH = 7.4): 3.7094903
• Log P: 3.7222424
• 摩尔折射率: 103.3252 cm^3
• 极化性: 39.140175 Å^3
• 极化表面积: 70.67 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 2.6
• LOG S: -3.98
• 极化表面积: 70.67 Å^2
• 可自由旋转的化学键: 7