2-(2H-1,3-benzodioxol-5-yl)-1-(1-{4-[(3-fluorophenyl)methyl]piperazine-1-carbonyl}-6-azaspiro[2.5]octan-6-yl)ethan-1-one

• ChemBase编号: 709922
• 分子式: C28H32FN3O4
• 平均质量: 493.5697832
• 单一同位素质量: 493.23768474
• SMILES: C1(C2(C1)CCN(C(=O)Cc1cc3c(OCO3)cc1)CC2)C(=O)N1CCN(Cc2cc(F)ccc2)CC1
• Canonical SMILES: Fc1cccc(c1)CN1CCN(CC1)C(=O)C1CC21CCN(CC2)C(=O)Cc1ccc2c(c1)OCO2
• InChI: InChI=1S/C28H32FN3O4/c29-22-3-1-2-21(14-22)18-30-10-12-32(13-11-30)27(34)23-17-28(23)6-8-31(9-7-28)26(33)16-20-4-5-24-25(15-20)36-19-35-24/h1-5,14-15,23H,6-13,16-19H2
• InChIKey: CWZOADIGPAYIMM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2H-1,3-benzodioxol-5-yl)-1-(1-{4-[(3-fluorophenyl)methyl]piperazine-1-carbonyl}-6-azaspiro[2.5]octan-6-yl)ethan-1-one
• IUPAC传统名: 2-(2H-1,3-benzodioxol-5-yl)-1-(1-{4-[(3-fluorophenyl)methyl]piperazine-1-carbonyl}-6-azaspiro[2.5]octan-6-yl)ethanone
• 别名: 6-(1,3-benzodioxol-5-ylacetyl)-1-{[4-(3-fluorobenzyl)-1-piperazinyl]carbonyl}-6-azaspiro[2.5]octane

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.5922488
• LogD (pH = 7.4): 2.3950489
• Log P: 2.4257922
• 摩尔折射率: 132.8462 cm^3
• 极化性: 51.445312 Å^3
• 极化表面积: 62.32 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: 5
• 质子供体: 0
• Log P: 1.91
• LOG S: -2.73
• 极化表面积: 62.32 Å^2
• 可自由旋转的化学键: 5