2-(3-methoxyphenyl)-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: 391497
• 分子式: C30H37N3O3
• 平均质量: 487.63308
• 单一同位素质量: 487.28349206
• SMILES: C1(C2(C1)CCN(C(=O)Cc1cc(OC)ccc1)CC2)C(=O)N1CCN(CC1)C/C=C/c1ccccc1
• Canonical SMILES: COc1cccc(c1)CC(=O)N1CCC2(CC1)CC2C(=O)N1CCN(CC1)C/C=C/c1ccccc1
• InChI: InChI=1S/C30H37N3O3/c1-36-26-11-5-9-25(21-26)22-28(34)32-15-12-30(13-16-32)23-27(30)29(35)33-19-17-31(18-20-33)14-6-10-24-7-3-2-4-8-24/h2-11,21,27H,12-20,22-23H2,1H3/b10-6+
• InChIKey: HXDLFAUVFPIMOI-UXBLZVDNSA-N

名称和登记号

名称

• IUPAC标准名: 2-(3-methoxyphenyl)-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-(3-methoxyphenyl)-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-methoxyphenyl)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): 2.0697792
• LogD (pH = 7.4): 3.0603375
• Log P: 3.1121013
• 摩尔折射率: 143.6447 cm^3
• 极化性: 55.34075 Å^3
• 极化表面积: 53.09 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: 4
• 质子供体: 0
• Log P: 2.66
• LOG S: -3.95
• 极化表面积: 53.09 Å^2
• 可自由旋转的化学键: 6