3-phenoxy-1-[1-(4-phenylpiperazine-1-carbonyl)-6-azaspiro[2.5]octan-6-yl]propan-1-one

• ChemBase编号: 318327
• 分子式: C27H33N3O3
• 平均质量: 447.56922
• 单一同位素质量: 447.25219193
• SMILES: C1(C2(C1)CCN(C(=O)CCOc1ccccc1)CC2)C(=O)N1CCN(CC1)c1ccccc1
• Canonical SMILES: O=C(N1CCC2(CC1)CC2C(=O)N1CCN(CC1)c1ccccc1)CCOc1ccccc1
• InChI: InChI=1S/C27H33N3O3/c31-25(11-20-33-23-9-5-2-6-10-23)29-14-12-27(13-15-29)21-24(27)26(32)30-18-16-28(17-19-30)22-7-3-1-4-8-22/h1-10,24H,11-21H2
• InChIKey: XJSVILBFKGDMFU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-phenoxy-1-[1-(4-phenylpiperazine-1-carbonyl)-6-azaspiro[2.5]octan-6-yl]propan-1-one
• IUPAC传统名: 3-phenoxy-1-[1-(4-phenylpiperazine-1-carbonyl)-6-azaspiro[2.5]octan-6-yl]propan-1-one
• 别名: 6-(3-phenoxypropanoyl)-1-[(4-phenyl-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): 2.7424328
• LogD (pH = 7.4): 2.7460341
• Log P: 2.7460804
• 摩尔折射率: 128.6884 cm^3
• 极化性: 49.594852 Å^3
• 极化表面积: 53.09 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: 0
• Log P: 1.56
• LOG S: -4.4
• 极化表面积: 53.09 Å^2
• 可自由旋转的化学键: 6