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

• ChemBase编号: 449443
• 分子式: C26H32N4O3
• 平均质量: 448.55728
• 单一同位素质量: 448.2474409
• SMILES: C1(C2(C1)CCN(C(=O)COc1ccc(cc1)C)CC2)C(=O)N1CCN(c2ncccc2)CC1
• Canonical SMILES: Cc1ccc(cc1)OCC(=O)N1CCC2(CC1)CC2C(=O)N1CCN(CC1)c1ccccn1
• InChI: InChI=1S/C26H32N4O3/c1-20-5-7-21(8-6-20)33-19-24(31)29-12-9-26(10-13-29)18-22(26)25(32)30-16-14-28(15-17-30)23-4-2-3-11-27-23/h2-8,11,22H,9-10,12-19H2,1H3
• InChIKey: DOTDDPQKOIDRBH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(4-methylphenoxy)-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-methylphenoxy)-1-{1-[4-(pyridin-2-yl)piperazine-1-carbonyl]-6-azaspiro[2.5]octan-6-yl}ethanone
• 别名: 6-[(4-methylphenoxy)acetyl]-1-{[4-(2-pyridinyl)-1-piperazinyl]carbonyl}-6-azaspiro[2.5]octane

理论计算性质

JChem

• Acid pKa: 16.586329
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.5322348
• LogD (pH = 7.4): 2.357338
• Log P: 2.399274
• 摩尔折射率: 127.1868 cm^3
• 极化性: 48.622078 Å^3
• 极化表面积: 65.98 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: 4
• 质子供体: 0
• Log P: 1.23
• LOG S: -4.33
• 极化表面积: 65.98 Å^2
• 可自由旋转的化学键: 5