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

• ChemBase编号: 370032
• 分子式: C27H34N4O2
• 平均质量: 446.58446
• 单一同位素质量: 446.26817635
• SMILES: C1(C2(C1)CCN(C(=O)CCCc1ccccc1)CC2)C(=O)N1CCN(c2ncccc2)CC1
• Canonical SMILES: O=C(N1CCC2(CC1)CC2C(=O)N1CCN(CC1)c1ccccn1)CCCc1ccccc1
• InChI: InChI=1S/C27H34N4O2/c32-25(11-6-9-22-7-2-1-3-8-22)30-15-12-27(13-16-30)21-23(27)26(33)31-19-17-29(18-20-31)24-10-4-5-14-28-24/h1-5,7-8,10,14,23H,6,9,11-13,15-21H2
• InChIKey: NPJGLSRTIQDNEZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-phenyl-1-{1-[4-(pyridin-2-yl)piperazine-1-carbonyl]-6-azaspiro[2.5]octan-6-yl}butan-1-one
• IUPAC传统名: 4-phenyl-1-{1-[4-(pyridin-2-yl)piperazine-1-carbonyl]-6-azaspiro[2.5]octan-6-yl}butan-1-one
• 别名: 6-(4-phenylbutanoyl)-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): 2.2253869
• LogD (pH = 7.4): 3.0504901
• Log P: 3.0924263
• 摩尔折射率: 130.1074 cm^3
• 极化性: 49.85955 Å^3
• 极化表面积: 56.75 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: 1.02
• LOG S: -5.3
• 极化表面积: 56.75 Å^2
• 可自由旋转的化学键: 6