1-[1-(4-benzylpiperazine-1-carbonyl)-6-azaspiro[2.5]octan-6-yl]-2-(2-chloro-4-fluorophenyl)ethan-1-one

• ChemBase编号: 338561
• 分子式: C27H31ClFN3O2
• 平均质量: 484.0053432
• 单一同位素质量: 483.20888315
• SMILES: C1(C2(C1)CCN(C(=O)Cc1c(cc(cc1)F)Cl)CC2)C(=O)N1CCN(Cc2ccccc2)CC1
• Canonical SMILES: Fc1ccc(c(c1)Cl)CC(=O)N1CCC2(CC1)CC2C(=O)N1CCN(CC1)Cc1ccccc1
• InChI: InChI=1S/C27H31ClFN3O2/c28-24-17-22(29)7-6-21(24)16-25(33)31-10-8-27(9-11-31)18-23(27)26(34)32-14-12-30(13-15-32)19-20-4-2-1-3-5-20/h1-7,17,23H,8-16,18-19H2
• InChIKey: FAIMDQWQEHGWFL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[1-(4-benzylpiperazine-1-carbonyl)-6-azaspiro[2.5]octan-6-yl]-2-(2-chloro-4-fluorophenyl)ethan-1-one
• IUPAC传统名: 1-[1-(4-benzylpiperazine-1-carbonyl)-6-azaspiro[2.5]octan-6-yl]-2-(2-chloro-4-fluorophenyl)ethanone
• 别名: 1-[(4-benzyl-1-piperazinyl)carbonyl]-6-[(2-chloro-4-fluorophenyl)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): 1.8849251
• LogD (pH = 7.4): 3.2573812
• Log P: 3.4066033
• 摩尔折射率: 131.8841 cm^3
• 极化性: 50.838352 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: 3.06
• LOG S: -3.96
• 极化表面积: 43.86 Å^2
• 可自由旋转的化学键: 5