2-[(4-benzylpiperazin-1-yl)methyl]-N-[(1R,4S,6S)-spiro[bicyclo[2.2.1]heptane-7,1'-cyclopropan]-2-en-6-ylmethyl]-1,3-oxazole-4-carboxamide

• ChemBase编号: 490853
• 分子式: C26H32N4O2
• 平均质量: 432.55788
• 单一同位素质量: 432.25252628
• SMILES: C12([C@@H]3C=C[C@@H]2C[C@@H]3CNC(=O)c2nc(oc2)CN2CCN(Cc3ccccc3)CC2)CC1
• Canonical SMILES: O=C(c1coc(n1)CN1CCN(CC1)Cc1ccccc1)NC[C@H]1C[C@@H]2C3([C@@H]1C=C2)CC3
• InChI: InChI=1S/C26H32N4O2/c31-25(27-15-20-14-21-6-7-22(20)26(21)8-9-26)23-18-32-24(28-23)17-30-12-10-29(11-13-30)16-19-4-2-1-3-5-19/h1-7,18,20-22H,8-17H2,(H,27,31)/t20-,21-,22-/m1/s1
• InChIKey: NJLUYNNBNPHMEF-YPAWHYETSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(4-benzylpiperazin-1-yl)methyl]-N-[(1R,4S,6S)-spiro[bicyclo[2.2.1]heptane-7,1'-cyclopropan]-2-en-6-ylmethyl]-1,3-oxazole-4-carboxamide
• IUPAC传统名: 2-[(4-benzylpiperazin-1-yl)methyl]-N-[(1R,4S,6S)-spiro[bicyclo[2.2.1]heptane-7,1'-cyclopropan]-2-en-6-ylmethyl]-1,3-oxazole-4-carboxamide
• 别名: 2-[(4-benzyl-1-piperazinyl)methyl]-N-[(1R*,2S*,4S*)-spiro[bicyclo[2.2.1]heptane-7,1'-cyclopropane]-5-en-2-ylmethyl]-1,3-oxazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 12.242869
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.37842363
• LogD (pH = 7.4): 2.065844
• Log P: 2.5029054
• 摩尔折射率: 125.68 cm^3
• 极化性: 48.099205 Å^3
• 极化表面积: 61.61 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: 3.9
• LOG S: -5.68
• 极化表面积: 61.61 Å^2
• 可自由旋转的化学键: 7