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

• ChemBase编号: 696992
• 分子式: C22H25N3O3
• 平均质量: 379.4522
• 单一同位素质量: 379.18959168
• SMILES: C12([C@@H]3C=C[C@@H]2C[C@@H]3CNC(=O)CCc2nc(no2)c2c(OC)cccc2)CC1
• Canonical SMILES: COc1ccccc1c1noc(n1)CCC(=O)NC[C@H]1C[C@@H]2C3([C@@H]1C=C2)CC3
• InChI: InChI=1S/C22H25N3O3/c1-27-18-5-3-2-4-16(18)21-24-20(28-25-21)9-8-19(26)23-13-14-12-15-6-7-17(14)22(15)10-11-22/h2-7,14-15,17H,8-13H2,1H3,(H,23,26)/t14-,15-,17-/m1/s1
• InChIKey: GLBYDAGXJNZTBK-BFYDXBDKSA-N

名称和登记号

名称

• IUPAC标准名: 3-[3-(2-methoxyphenyl)-1,2,4-oxadiazol-5-yl]-N-[(1R,4S,6S)-spiro[bicyclo[2.2.1]heptane-7,1'-cyclopropan]-2-en-6-ylmethyl]propanamide
• IUPAC传统名: 3-[3-(2-methoxyphenyl)-1,2,4-oxadiazol-5-yl]-N-[(1R,4S,6S)-spiro[bicyclo[2.2.1]heptane-7,1'-cyclopropan]-2-en-6-ylmethyl]propanamide
• 别名: 3-[3-(2-methoxyphenyl)-1,2,4-oxadiazol-5-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: 15.233596
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.039412
• LogD (pH = 7.4): 3.039412
• Log P: 3.039412
• 摩尔折射率: 117.3784 cm^3
• 极化性: 40.960358 Å^3
• 极化表面积: 77.25 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: 5
• 质子供体: 1
• Log P: 1.96
• LOG S: -3.64
• 极化表面积: 77.25 Å^2
• 可自由旋转的化学键: 7