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

• ChemBase编号: 315421
• 分子式: C28H34FN3O3
• 平均质量: 479.5862632
• 单一同位素质量: 479.25842018
• SMILES: C1(C2(C1)CCN(C(=O)Cc1cc(OC)ccc1)CC2)C(=O)N1CCN(Cc2cc(F)ccc2)CC1
• Canonical SMILES: COc1cccc(c1)CC(=O)N1CCC2(CC1)CC2C(=O)N1CCN(CC1)Cc1cccc(c1)F
• InChI: InChI=1S/C28H34FN3O3/c1-35-24-7-3-4-21(17-24)18-26(33)31-10-8-28(9-11-31)19-25(28)27(34)32-14-12-30(13-15-32)20-22-5-2-6-23(29)16-22/h2-7,16-17,25H,8-15,18-20H2,1H3
• InChIKey: YAFAUMQRYYIIID-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-(3-methoxyphenyl)ethan-1-one
• IUPAC传统名: 1-(1-{4-[(3-fluorophenyl)methyl]piperazine-1-carbonyl}-6-azaspiro[2.5]octan-6-yl)-2-(3-methoxyphenyl)ethanone
• 别名: 1-{[4-(3-fluorobenzyl)-1-piperazinyl]carbonyl}-6-[(3-methoxyphenyl)acetyl]-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): 1.811344
• LogD (pH = 7.4): 2.6141443
• Log P: 2.6448874
• 摩尔折射率: 133.5425 cm^3
• 极化性: 51.475056 Å^3
• 极化表面积: 53.09 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: 4
• 质子供体: 0
• Log P: 2.27
• LOG S: -3.3
• 极化表面积: 53.09 Å^2
• 可自由旋转的化学键: 5