5-(3-hydroxy-3-methylbut-1-yn-1-yl)-N-[(1R,4S,6S)-spiro[bicyclo[2.2.1]heptane-7,1'-cyclopropan]-2-en-6-ylmethyl]furan-2-carboxamide

• ChemBase编号: 485769
• 分子式: C20H23NO3
• 平均质量: 325.40152
• 单一同位素质量: 325.1677936
• SMILES: C12([C@@H]3C=C[C@@H]2C[C@@H]3CNC(=O)c2oc(C#CC(O)(C)C)cc2)CC1
• Canonical SMILES: O=C(c1ccc(o1)C#CC(O)(C)C)NC[C@H]1C[C@@H]2C3([C@@H]1C=C2)CC3
• InChI: InChI=1S/C20H23NO3/c1-19(2,23)8-7-15-4-6-17(24-15)18(22)21-12-13-11-14-3-5-16(13)20(14)9-10-20/h3-6,13-14,16,23H,9-12H2,1-2H3,(H,21,22)/t13-,14-,16-/m1/s1
• InChIKey: MHBWOKMATOMSCQ-IIAWOOMASA-N

名称和登记号

名称

• IUPAC标准名: 5-(3-hydroxy-3-methylbut-1-yn-1-yl)-N-[(1R,4S,6S)-spiro[bicyclo[2.2.1]heptane-7,1'-cyclopropan]-2-en-6-ylmethyl]furan-2-carboxamide
• IUPAC传统名: 5-(3-hydroxy-3-methylbut-1-yn-1-yl)-N-[(1R,4S,6S)-spiro[bicyclo[2.2.1]heptane-7,1'-cyclopropan]-2-en-6-ylmethyl]furan-2-carboxamide
• 别名: 5-(3-hydroxy-3-methylbut-1-yn-1-yl)-N-[(1R*,2S*,4S*)-spiro[bicyclo[2.2.1]heptane-7,1'-cyclopropane]-5-en-2-ylmethyl]-2-furamide

理论计算性质

JChem

• Acid pKa: 13.470261
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 1.9729015
• LogD (pH = 7.4): 1.9729011
• Log P: 1.9729015
• 摩尔折射率: 90.5834 cm^3
• 极化性: 34.752796 Å^3
• 极化表面积: 62.47 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: 3
• 质子供体: 2
• Log P: 1.79
• LOG S: -3.1
• 极化表面积: 62.47 Å^2
• 可自由旋转的化学键: 5