3-(4-methylphenyl)-1-{1-[4-(pyridin-2-yl)piperazine-1-carbonyl]-6-azaspiro[2.5]octan-6-yl}propan-1-one

• ChemBase编号: 350425
• 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)CCc1ccc(cc1)C)CC2)C(=O)N1CCN(c2ncccc2)CC1
• Canonical SMILES: Cc1ccc(cc1)CCC(=O)N1CCC2(CC1)CC2C(=O)N1CCN(CC1)c1ccccn1
• InChI: InChI=1S/C27H34N4O2/c1-21-5-7-22(8-6-21)9-10-25(32)30-14-11-27(12-15-30)20-23(27)26(33)31-18-16-29(17-19-31)24-4-2-3-13-28-24/h2-8,13,23H,9-12,14-20H2,1H3
• InChIKey: HVFADKFZTXZUIV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(4-methylphenyl)-1-{1-[4-(pyridin-2-yl)piperazine-1-carbonyl]-6-azaspiro[2.5]octan-6-yl}propan-1-one
• IUPAC传统名: 3-(4-methylphenyl)-1-{1-[4-(pyridin-2-yl)piperazine-1-carbonyl]-6-azaspiro[2.5]octan-6-yl}propan-1-one
• 别名: 6-[3-(4-methylphenyl)propanoyl]-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): 2.2942395
• LogD (pH = 7.4): 3.1193428
• Log P: 3.161279
• 摩尔折射率: 130.5476 cm^3
• 极化性: 49.78188 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: 1.14
• LOG S: -5.45
• 极化表面积: 56.75 Å^2
• 可自由旋转的化学键: 5