2-(dimethyl-1,2-oxazol-4-yl)-1-(1-{4-[(2E)-3-phenylprop-2-en-1-yl]piperazine-1-carbonyl}-6-azaspiro[2.5]octan-6-yl)ethan-1-one

• ChemBase编号: 778616
• 分子式: C28H36N4O3
• 平均质量: 476.61044
• 单一同位素质量: 476.27874103
• SMILES: C1(C2(C1)CCN(C(=O)Cc1c(onc1C)C)CC2)C(=O)N1CCN(CC1)C/C=C/c1ccccc1
• Canonical SMILES: O=C(N1CCC2(CC1)CC2C(=O)N1CCN(CC1)C/C=C/c1ccccc1)Cc1c(C)noc1C
• InChI: InChI=1S/C28H36N4O3/c1-21-24(22(2)35-29-21)19-26(33)31-13-10-28(11-14-31)20-25(28)27(34)32-17-15-30(16-18-32)12-6-9-23-7-4-3-5-8-23/h3-9,25H,10-20H2,1-2H3/b9-6+
• InChIKey: CPXJFWLDUYSYHH-RMKNXTFCSA-N

名称和登记号

名称

• IUPAC标准名: 2-(dimethyl-1,2-oxazol-4-yl)-1-(1-{4-[(2E)-3-phenylprop-2-en-1-yl]piperazine-1-carbonyl}-6-azaspiro[2.5]octan-6-yl)ethan-1-one
• IUPAC传统名: 2-(dimethyl-1,2-oxazol-4-yl)-1-(1-{4-[(2E)-3-phenylprop-2-en-1-yl]piperazine-1-carbonyl}-6-azaspiro[2.5]octan-6-yl)ethanone
• 别名: 6-[(3,5-dimethyl-4-isoxazolyl)acetyl]-1-({4-[(2E)-3-phenyl-2-propen-1-yl]-1-piperazinyl}carbonyl)-6-azaspiro[2.5]octane

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.92287976
• LogD (pH = 7.4): 1.913485
• Log P: 1.9652494
• 摩尔折射率: 138.3647 cm^3
• 极化性: 52.325436 Å^3
• 极化表面积: 69.89 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: 0
• Log P: 1.15
• LOG S: -3.69
• 极化表面积: 69.89 Å^2
• 可自由旋转的化学键: 6