2-(1H-indol-3-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: 431621
• 分子式: C31H36N4O2
• 平均质量: 496.64314
• 单一同位素质量: 496.28382641
• SMILES: C1(C2(C1)CCN(C(=O)Cc1c[nH]c3c1cccc3)CC2)C(=O)N1CCN(CC1)C/C=C/c1ccccc1
• Canonical SMILES: O=C(N1CCC2(CC1)CC2C(=O)N1CCN(CC1)C/C=C/c1ccccc1)Cc1c[nH]c2c1cccc2
• InChI: InChI=1S/C31H36N4O2/c36-29(21-25-23-32-28-11-5-4-10-26(25)28)34-15-12-31(13-16-34)22-27(31)30(37)35-19-17-33(18-20-35)14-6-9-24-7-2-1-3-8-24/h1-11,23,27,32H,12-22H2/b9-6+
• InChIKey: IVIMJLGBLVOBLM-RMKNXTFCSA-N

名称和登记号

名称

• IUPAC标准名: 2-(1H-indol-3-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-(1H-indol-3-yl)-1-(1-{4-[(2E)-3-phenylprop-2-en-1-yl]piperazine-1-carbonyl}-6-azaspiro[2.5]octan-6-yl)ethanone
• 别名: 3-{2-oxo-2-[1-({4-[(2E)-3-phenyl-2-propen-1-yl]-1-piperazinyl}carbonyl)-6-azaspiro[2.5]oct-6-yl]ethyl}-1H-indole

理论计算性质

JChem

• Acid pKa: 16.057808
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.3262124
• LogD (pH = 7.4): 3.3167708
• Log P: 3.3685346
• 摩尔折射率: 148.268 cm^3
• 极化性: 58.05899 Å^3
• 极化表面积: 59.65 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: 3
• 质子供体: 1
• Log P: 2.73
• LOG S: -5.39
• 极化表面积: 59.65 Å^2
• 可自由旋转的化学键: 6