2-(4-phenylphenyl)-1-{1-[4-(pyridin-2-yl)piperazine-1-carbonyl]-6-azaspiro[2.5]octan-6-yl}ethan-1-one

• ChemBase编号: 592177
• 分子式: C31H34N4O2
• 平均质量: 494.62726
• 单一同位素质量: 494.26817635
• SMILES: C1(C2(C1)CCN(C(=O)Cc1ccc(c3ccccc3)cc1)CC2)C(=O)N1CCN(c2ncccc2)CC1
• Canonical SMILES: O=C(N1CCC2(CC1)CC2C(=O)N1CCN(CC1)c1ccccn1)Cc1ccc(cc1)c1ccccc1
• InChI: InChI=1S/C31H34N4O2/c36-29(22-24-9-11-26(12-10-24)25-6-2-1-3-7-25)34-16-13-31(14-17-34)23-27(31)30(37)35-20-18-33(19-21-35)28-8-4-5-15-32-28/h1-12,15,27H,13-14,16-23H2
• InChIKey: RVXHCOAHAKEESU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(4-phenylphenyl)-1-{1-[4-(pyridin-2-yl)piperazine-1-carbonyl]-6-azaspiro[2.5]octan-6-yl}ethan-1-one
• IUPAC传统名: 2-(4-phenylphenyl)-1-{1-[4-(pyridin-2-yl)piperazine-1-carbonyl]-6-azaspiro[2.5]octan-6-yl}ethanone
• 别名: 6-(4-biphenylylacetyl)-1-{[4-(2-pyridinyl)-1-piperazinyl]carbonyl}-6-azaspiro[2.5]octane

理论计算性质

JChem

• Log P: 3.8505144
• 摩尔折射率: 146.0416 cm^3
• 极化性: 57.144756 Å^3
• 极化表面积: 56.75 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.983475
• LogD (pH = 7.4): 3.8085783

Provided by Chembridge

• Log P: 2.2
• LOG S: -6.42
• 极化表面积: 56.75 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 3
• 质子供体: 0