1-(1-{4-[(2-methoxyphenyl)methyl]piperazine-1-carbonyl}-6-azaspiro[2.5]octan-6-yl)but-2-yn-1-one

• ChemBase编号: 511871
• 分子式: C24H31N3O3
• 平均质量: 409.52124
• 单一同位素质量: 409.23654187
• SMILES: C1(C2(C1)CCN(C(=O)C#CC)CC2)C(=O)N1CCN(Cc2c(OC)cccc2)CC1
• Canonical SMILES: CC#CC(=O)N1CCC2(CC1)CC2C(=O)N1CCN(CC1)Cc1ccccc1OC
• InChI: InChI=1S/C24H31N3O3/c1-3-6-22(28)26-11-9-24(10-12-26)17-20(24)23(29)27-15-13-25(14-16-27)18-19-7-4-5-8-21(19)30-2/h4-5,7-8,20H,9-18H2,1-2H3
• InChIKey: MYQOPBIPUHCJGU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(1-{4-[(2-methoxyphenyl)methyl]piperazine-1-carbonyl}-6-azaspiro[2.5]octan-6-yl)but-2-yn-1-one
• IUPAC传统名: 1-(1-{4-[(2-methoxyphenyl)methyl]piperazine-1-carbonyl}-6-azaspiro[2.5]octan-6-yl)but-2-yn-1-one
• 别名: 6-(2-butynoyl)-1-{[4-(2-methoxybenzyl)-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): 0.90954393
• LogD (pH = 7.4): 1.8628482
• Log P: 1.9095912
• 摩尔折射率: 117.2453 cm^3
• 极化性: 44.811478 Å^3
• 极化表面积: 53.09 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.51
• LOG S: -2.72
• 极化表面积: 53.09 Å^2
• 可自由旋转的化学键: 4