N-{[(1R,2S,5R)-6,6-dimethylbicyclo[3.1.1]heptan-2-yl]methyl}-5-[(4-ethylpiperazin-1-yl)methyl]-1,2-oxazole-3-carboxamide

• ChemBase编号: 636368
• 分子式: C21H34N4O2
• 平均质量: 374.52026
• 单一同位素质量: 374.26817635
• SMILES: c1(noc(c1)CN1CCN(CC1)CC)C(=O)NC[C@@H]1[C@@H]2C([C@@H](C2)CC1)(C)C
• Canonical SMILES: CCN1CCN(CC1)Cc1onc(c1)C(=O)NC[C@H]1CC[C@@H]2C[C@H]1C2(C)C
• InChI: InChI=1S/C21H34N4O2/c1-4-24-7-9-25(10-8-24)14-17-12-19(23-27-17)20(26)22-13-15-5-6-16-11-18(15)21(16,2)3/h12,15-16,18H,4-11,13-14H2,1-3H3,(H,22,26)/t15-,16-,18-/m1/s1
• InChIKey: FZORVCPQRXROAE-JFIYKMOQSA-N

名称和登记号

名称

• IUPAC标准名: N-{[(1R,2S,5R)-6,6-dimethylbicyclo[3.1.1]heptan-2-yl]methyl}-5-[(4-ethylpiperazin-1-yl)methyl]-1,2-oxazole-3-carboxamide
• IUPAC传统名: N-{[(1R,2S,5R)-6,6-dimethylbicyclo[3.1.1]heptan-2-yl]methyl}-5-[(4-ethylpiperazin-1-yl)methyl]-1,2-oxazole-3-carboxamide
• 别名: N-{[(1R,2S,5R)-6,6-dimethylbicyclo[3.1.1]hept-2-yl]methyl}-5-[(4-ethylpiperazin-1-yl)methyl]isoxazole-3-carboxamide

理论计算性质

JChem

• Acid pKa: 12.213543
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.047785383
• LogD (pH = 7.4): 1.6833026
• Log P: 2.2303765
• 摩尔折射率: 107.7847 cm^3
• 极化性: 41.326817 Å^3
• 极化表面积: 61.61 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: 5
• 质子供体: 1
• Log P: 1.43
• LOG S: -3.15
• 极化表面积: 61.61 Å^2
• 可自由旋转的化学键: 6