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

• ChemBase编号: 569562
• 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)C(c1ccccc1)c1ccccc1)CC2)C(=O)N1CCN(c2ncccc2)CC1
• Canonical SMILES: O=C(C(c1ccccc1)c1ccccc1)N1CCC2(CC1)CC2C(=O)N1CCN(CC1)c1ccccn1
• InChI: InChI=1S/C31H34N4O2/c36-29(35-21-19-33(20-22-35)27-13-7-8-16-32-27)26-23-31(26)14-17-34(18-15-31)30(37)28(24-9-3-1-4-10-24)25-11-5-2-6-12-25/h1-13,16,26,28H,14-15,17-23H2
• InChIKey: MVVRFRXAQFLEPC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2,2-diphenyl-1-{1-[4-(pyridin-2-yl)piperazine-1-carbonyl]-6-azaspiro[2.5]octan-6-yl}ethan-1-one
• IUPAC传统名: 2,2-diphenyl-1-{1-[4-(pyridin-2-yl)piperazine-1-carbonyl]-6-azaspiro[2.5]octan-6-yl}ethanone
• 别名: 6-(diphenylacetyl)-1-{[4-(2-pyridinyl)-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): 3.0130398
• LogD (pH = 7.4): 3.838143
• Log P: 3.8800793
• 摩尔折射率: 145.5749 cm^3
• 极化性: 55.77247 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

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 1.66
• LOG S: -5.93
• 极化表面积: 56.75 Å^2
• 可自由旋转的化学键: 5