3-[5-(phenoxymethyl)-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: 401636
• 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)CCc2nnc(o2)COc2ccccc2)CC1
• Canonical SMILES: O=C(NC[C@H]1C[C@@H]2C3([C@@H]1C=C2)CC3)CCc1nnc(o1)COc1ccccc1
• InChI: InChI=1S/C22H25N3O3/c26-19(23-13-15-12-16-6-7-18(15)22(16)10-11-22)8-9-20-24-25-21(28-20)14-27-17-4-2-1-3-5-17/h1-7,15-16,18H,8-14H2,(H,23,26)/t15-,16-,18-/m1/s1
• InChIKey: ZMSNEXGYOJERRU-JFIYKMOQSA-N

名称和登记号

名称

• IUPAC标准名: 3-[5-(phenoxymethyl)-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-(phenoxymethyl)-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-(phenoxymethyl)-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: 14.912234
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.5007602
• LogD (pH = 7.4): 1.5007603
• Log P: 1.5007603
• 摩尔折射率: 106.2164 cm^3
• 极化性: 40.2764 Å^3
• 极化表面积: 77.25 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: 5
• 质子供体: 1
• Log P: 1.01
• LOG S: -2.83
• 极化表面积: 77.25 Å^2
• 可自由旋转的化学键: 8