3-[5-(2-phenylethyl)-1,3,4-oxadiazol-2-yl]-N-[(1R,4S,6S)-spiro[bicyclo[2.2.1]heptane-7,1'-cyclopropan]-2-en-6-ylmethyl]propanamide

• ChemBase编号: 387070
• 分子式: C23H27N3O2
• 平均质量: 377.47938
• 单一同位素质量: 377.21032712
• SMILES: C12([C@@H]3C=C[C@@H]2C[C@@H]3CNC(=O)CCc2nnc(o2)CCc2ccccc2)CC1
• Canonical SMILES: O=C(CCc1nnc(o1)CCc1ccccc1)NC[C@H]1C[C@@H]2C3([C@@H]1C=C2)CC3
• InChI: InChI=1S/C23H27N3O2/c27-20(24-15-17-14-18-7-8-19(17)23(18)12-13-23)9-11-22-26-25-21(28-22)10-6-16-4-2-1-3-5-16/h1-5,7-8,17-19H,6,9-15H2,(H,24,27)/t17-,18-,19-/m1/s1
• InChIKey: YMVYBJOHNRMVBI-GUDVDZBRSA-N

名称和登记号

名称

• IUPAC标准名: 3-[5-(2-phenylethyl)-1,3,4-oxadiazol-2-yl]-N-[(1R,4S,6S)-spiro[bicyclo[2.2.1]heptane-7,1'-cyclopropan]-2-en-6-ylmethyl]propanamide
• IUPAC传统名: 3-[5-(2-phenylethyl)-1,3,4-oxadiazol-2-yl]-N-[(1R,4S,6S)-spiro[bicyclo[2.2.1]heptane-7,1'-cyclopropan]-2-en-6-ylmethyl]propanamide
• 别名: 3-[5-(2-phenylethyl)-1,3,4-oxadiazol-2-yl]-N-[(1R*,2S*,4S*)-spiro[bicyclo[2.2.1]heptane-7,1'-cyclopropane]-5-en-2-ylmethyl]propanamide

理论计算性质

JChem

• Acid pKa: 15.205106
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.2627652
• LogD (pH = 7.4): 2.2627652
• Log P: 2.2627652
• 摩尔折射率: 109.5772 cm^3
• 极化性: 41.278133 Å^3
• 极化表面积: 68.02 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.54
• LOG S: -3.27
• 极化表面积: 68.02 Å^2
• 可自由旋转的化学键: 8