(1S,4S)-2-{5-[(4-ethylpiperazin-1-yl)methyl]-1,2-oxazole-3-carbonyl}-2-azabicyclo[2.2.1]heptane

• ChemBase编号: 683004
• 分子式: C17H26N4O2
• 平均质量: 318.41394
• 单一同位素质量: 318.20557609
• SMILES: c1(C(=O)N2[C@@H]3C[C@@H](C2)CC3)noc(c1)CN1CCN(CC1)CC
• Canonical SMILES: CCN1CCN(CC1)Cc1onc(c1)C(=O)N1C[C@@H]2C[C@@H]1CC2
• InChI: InChI=1S/C17H26N4O2/c1-2-19-5-7-20(8-6-19)12-15-10-16(18-23-15)17(22)21-11-13-3-4-14(21)9-13/h10,13-14H,2-9,11-12H2,1H3/t13-,14-/m0/s1
• InChIKey: LPNBGGYHSYILRL-KBPBESRZSA-N

名称和登记号

名称

• IUPAC标准名: (1S,4S)-2-{5-[(4-ethylpiperazin-1-yl)methyl]-1,2-oxazole-3-carbonyl}-2-azabicyclo[2.2.1]heptane
• IUPAC传统名: (1S,4S)-2-{5-[(4-ethylpiperazin-1-yl)methyl]-1,2-oxazole-3-carbonyl}-2-azabicyclo[2.2.1]heptane
• 别名: (1S*,4S*)-2-({5-[(4-ethyl-1-piperazinyl)methyl]-3-isoxazolyl}carbonyl)-2-azabicyclo[2.2.1]heptane

理论计算性质

Provided by Chembridge

• 极化表面积: 52.82 Å^2
• 可自由旋转的化学键: 3
• 质子受体: 5
• 质子供体: 0
• Log P: 0.89
• LOG S: -2.28

JChem

• 可自由旋转的化学键: 4
• 里宾斯基五规则: true
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -1.3893195
• LogD (pH = 7.4): 0.3417013
• Log P: 0.8885325
• 摩尔折射率: 89.7709 cm^3
• 极化性: 33.973686 Å^3
• 极化表面积: 52.82 Å^2