1-[1-(4-cyclohexylpiperazine-1-carbonyl)-6-azaspiro[2.5]octan-6-yl]-2-(3,4-dimethoxyphenyl)ethan-1-one

• ChemBase编号: 429156
• 分子式: C28H41N3O4
• 平均质量: 483.64284
• 单一同位素质量: 483.30970681
• SMILES: C1(C2(C1)CCN(C(=O)Cc1cc(c(cc1)OC)OC)CC2)C(=O)N1CCN(CC1)C1CCCCC1
• Canonical SMILES: COc1cc(ccc1OC)CC(=O)N1CCC2(CC1)CC2C(=O)N1CCN(CC1)C1CCCCC1
• InChI: InChI=1S/C28H41N3O4/c1-34-24-9-8-21(18-25(24)35-2)19-26(32)30-12-10-28(11-13-30)20-23(28)27(33)31-16-14-29(15-17-31)22-6-4-3-5-7-22/h8-9,18,22-23H,3-7,10-17,19-20H2,1-2H3
• InChIKey: MGLVQWLKGIQGJR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[1-(4-cyclohexylpiperazine-1-carbonyl)-6-azaspiro[2.5]octan-6-yl]-2-(3,4-dimethoxyphenyl)ethan-1-one
• IUPAC传统名: 1-[1-(4-cyclohexylpiperazine-1-carbonyl)-6-azaspiro[2.5]octan-6-yl]-2-(3,4-dimethoxyphenyl)ethanone
• 别名: 1-[(4-cyclohexyl-1-piperazinyl)carbonyl]-6-[(3,4-dimethoxyphenyl)acetyl]-6-azaspiro[2.5]octane

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.16233432
• LogD (pH = 7.4): 1.6106884
• Log P: 2.4193118
• 摩尔折射率: 136.1909 cm^3
• 极化性: 53.226368 Å^3
• 极化表面积: 62.32 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: 1.96
• LOG S: -3.0
• 极化表面积: 62.32 Å^2
• 可自由旋转的化学键: 4