2-(4-propanoylphenoxy)-N-[(1R,4S,6S)-spiro[bicyclo[2.2.1]heptane-7,1'-cyclopropan]-2-en-6-ylmethyl]acetamide

• ChemBase编号: 439844
• 分子式: C21H25NO3
• 平均质量: 339.4281
• 单一同位素质量: 339.18344367
• SMILES: C12([C@@H]3C=C[C@@H]2C[C@@H]3CNC(=O)COc2ccc(C(=O)CC)cc2)CC1
• Canonical SMILES: CCC(=O)c1ccc(cc1)OCC(=O)NC[C@H]1C[C@@H]2C3([C@@H]1C=C2)CC3
• InChI: InChI=1S/C21H25NO3/c1-2-19(23)14-3-6-17(7-4-14)25-13-20(24)22-12-15-11-16-5-8-18(15)21(16)9-10-21/h3-8,15-16,18H,2,9-13H2,1H3,(H,22,24)/t15-,16-,18-/m1/s1
• InChIKey: NLZTUWXVMZWHPO-JFIYKMOQSA-N

名称和登记号

名称

• IUPAC标准名: 2-(4-propanoylphenoxy)-N-[(1R,4S,6S)-spiro[bicyclo[2.2.1]heptane-7,1'-cyclopropan]-2-en-6-ylmethyl]acetamide
• IUPAC传统名: 2-(4-propanoylphenoxy)-N-[(1R,4S,6S)-spiro[bicyclo[2.2.1]heptane-7,1'-cyclopropan]-2-en-6-ylmethyl]acetamide
• 别名: 2-(4-propionylphenoxy)-N-[(1R*,2S*,4S*)-spiro[bicyclo[2.2.1]heptane-7,1'-cyclopropane]-5-en-2-ylmethyl]acetamide

理论计算性质

JChem

• Acid pKa: 14.9133
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.5099201
• LogD (pH = 7.4): 2.5099201
• Log P: 2.5099201
• 摩尔折射率: 97.1315 cm^3
• 极化性: 37.458115 Å^3
• 极化表面积: 55.4 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: 1
• Log P: 3.33
• LOG S: -4.52
• 极化表面积: 55.4 Å^2
• 可自由旋转的化学键: 7