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

• ChemBase编号: 323650
• 分子式: C28H34FN3O2
• 平均质量: 463.5868632
• 单一同位素质量: 463.26350556
• SMILES: C1(C2(C1)CCN(C(=O)Cc1c(C)cccc1)CC2)C(=O)N1CCN(Cc2cc(F)ccc2)CC1
• Canonical SMILES: Fc1cccc(c1)CN1CCN(CC1)C(=O)C1CC21CCN(CC2)C(=O)Cc1ccccc1C
• InChI: InChI=1S/C28H34FN3O2/c1-21-5-2-3-7-23(21)18-26(33)31-11-9-28(10-12-31)19-25(28)27(34)32-15-13-30(14-16-32)20-22-6-4-8-24(29)17-22/h2-8,17,25H,9-16,18-20H2,1H3
• InChIKey: PPCVTLMRYIPBMK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(1-{4-[(3-fluorophenyl)methyl]piperazine-1-carbonyl}-6-azaspiro[2.5]octan-6-yl)-2-(2-methylphenyl)ethan-1-one
• IUPAC传统名: 1-(1-{4-[(3-fluorophenyl)methyl]piperazine-1-carbonyl}-6-azaspiro[2.5]octan-6-yl)-2-(2-methylphenyl)ethanone
• 别名: 1-{[4-(3-fluorobenzyl)-1-piperazinyl]carbonyl}-6-[(2-methylphenyl)acetyl]-6-azaspiro[2.5]octane

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.4824367
• LogD (pH = 7.4): 3.2852368
• Log P: 3.3159802
• 摩尔折射率: 132.1205 cm^3
• 极化性: 50.714024 Å^3
• 极化表面积: 43.86 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: 2.8
• LOG S: -3.83
• 极化表面积: 43.86 Å^2
• 可自由旋转的化学键: 5