3-[5-(1H-indol-3-ylmethyl)-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: 349252
• 分子式: C24H26N4O2
• 平均质量: 402.48884
• 单一同位素质量: 402.20557609
• SMILES: C12([C@@H]3C=C[C@@H]2C[C@@H]3CNC(=O)CCc2nnc(o2)Cc2c[nH]c3c2cccc3)CC1
• Canonical SMILES: O=C(CCc1nnc(o1)Cc1c[nH]c2c1cccc2)NC[C@H]1C[C@@H]2C3([C@@H]1C=C2)CC3
• InChI: InChI=1S/C24H26N4O2/c29-21(26-14-16-11-17-5-6-19(16)24(17)9-10-24)7-8-22-27-28-23(30-22)12-15-13-25-20-4-2-1-3-18(15)20/h1-6,13,16-17,19,25H,7-12,14H2,(H,26,29)/t16-,17-,19-/m1/s1
• InChIKey: DZUQKNDNQHUNCX-ZHALLVOQSA-N

名称和登记号

名称

• IUPAC标准名: 3-[5-(1H-indol-3-ylmethyl)-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-(1H-indol-3-ylmethyl)-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-(1H-indol-3-ylmethyl)-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: 15.187388
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.9169585
• LogD (pH = 7.4): 1.9169586
• Log P: 1.9169586
• 摩尔折射率: 116.0627 cm^3
• 极化性: 44.710777 Å^3
• 极化表面积: 83.81 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: 4
• 质子供体: 2
• Log P: 1.15
• LOG S: -3.11
• 极化表面积: 83.81 Å^2
• 可自由旋转的化学键: 7