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

• ChemBase编号: 836618
• 分子式: C20H23N3O3
• 平均质量: 353.41492
• 单一同位素质量: 353.17394161
• SMILES: C12([C@@H]3C=C[C@@H]2C[C@@H]3CNC(=O)CCCc2nc(no2)c2occc2)CC1
• Canonical SMILES: O=C(NC[C@H]1C[C@@H]2C3([C@@H]1C=C2)CC3)CCCc1onc(n1)c1ccco1
• InChI: InChI=1S/C20H23N3O3/c24-17(21-12-13-11-14-6-7-15(13)20(14)8-9-20)4-1-5-18-22-19(23-26-18)16-3-2-10-25-16/h2-3,6-7,10,13-15H,1,4-5,8-9,11-12H2,(H,21,24)/t13-,14-,15-/m1/s1
• InChIKey: QXKDJQBRLNDFQF-RBSFLKMASA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.14305
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.7113314
• LogD (pH = 7.4): 2.7113314
• Log P: 2.7113314
• 摩尔折射率: 107.9071 cm^3
• 极化性: 37.177902 Å^3
• 极化表面积: 81.16 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: 2.24
• LOG S: -3.69
• 极化表面积: 81.16 Å^2
• 可自由旋转的化学键: 7