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

• ChemBase编号: 784131
• 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)C(c1ccccc1)OC)CC2)C(=O)N1CCN(Cc2cc(F)ccc2)CC1
• Canonical SMILES: COC(C(=O)N1CCC2(CC1)CC2C(=O)N1CCN(CC1)Cc1cccc(c1)F)c1ccccc1
• InChI: InChI=1S/C28H34FN3O3/c1-35-25(22-7-3-2-4-8-22)27(34)31-12-10-28(11-13-31)19-24(28)26(33)32-16-14-30(15-17-32)20-21-6-5-9-23(29)18-21/h2-9,18,24-25H,10-17,19-20H2,1H3
• InChIKey: RIZIFEJCXJOBMF-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-methoxy-2-phenylethan-1-one
• IUPAC传统名: 1-(1-{4-[(3-fluorophenyl)methyl]piperazine-1-carbonyl}-6-azaspiro[2.5]octan-6-yl)-2-methoxy-2-phenylethanone
• 别名: 1-{[4-(3-fluorobenzyl)-1-piperazinyl]carbonyl}-6-[methoxy(phenyl)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): 1.8969834
• LogD (pH = 7.4): 2.6997836
• Log P: 2.7305267
• 摩尔折射率: 133.1687 cm^3
• 极化性: 51.487465 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: 2.76
• LOG S: -2.19
• 极化表面积: 53.09 Å^2
• 可自由旋转的化学键: 5