3-[5-(5-methyl-1,2-oxazol-3-yl)-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: 610520
• 分子式: C19H22N4O3
• 平均质量: 354.40298
• 单一同位素质量: 354.16919058
• SMILES: C12([C@@H]3C=C[C@@H]2C[C@@H]3CNC(=O)CCc2oc(c3noc(c3)C)nn2)CC1
• Canonical SMILES: O=C(CCc1nnc(o1)c1noc(c1)C)NC[C@H]1C[C@@H]2C3([C@@H]1C=C2)CC3
• InChI: InChI=1S/C19H22N4O3/c1-11-8-15(23-26-11)18-22-21-17(25-18)5-4-16(24)20-10-12-9-13-2-3-14(12)19(13)6-7-19/h2-3,8,12-14H,4-7,9-10H2,1H3,(H,20,24)/t12-,13-,14-/m1/s1
• InChIKey: AMFKANIWEOLUNG-MGPQQGTHSA-N

名称和登记号

名称

• IUPAC标准名: 3-[5-(5-methyl-1,2-oxazol-3-yl)-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-(5-methyl-1,2-oxazol-3-yl)-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-(5-methyl-3-isoxazolyl)-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: 15.007706
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.83551925
• LogD (pH = 7.4): 0.8355193
• Log P: 0.8355193
• 摩尔折射率: 107.1349 cm^3
• 极化性: 36.253704 Å^3
• 极化表面积: 94.05 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 0.13
• LOG S: -3.21
• 极化表面积: 94.05 Å^2
• 可自由旋转的化学键: 6