1-[1-(4-phenylpiperazine-1-carbonyl)-6-azaspiro[2.5]octan-6-yl]-2-(2,3,6-trifluorophenyl)ethan-1-one

• ChemBase编号: 348879
• 分子式: C26H28F3N3O2
• 平均质量: 471.5146296
• 单一同位素质量: 471.21336181
• SMILES: C1(C2(C1)CCN(C(=O)Cc1c(c(ccc1F)F)F)CC2)C(=O)N1CCN(CC1)c1ccccc1
• Canonical SMILES: O=C(N1CCC2(CC1)CC2C(=O)N1CCN(CC1)c1ccccc1)Cc1c(F)ccc(c1F)F
• InChI: InChI=1S/C26H28F3N3O2/c27-21-6-7-22(28)24(29)19(21)16-23(33)31-10-8-26(9-11-31)17-20(26)25(34)32-14-12-30(13-15-32)18-4-2-1-3-5-18/h1-7,20H,8-17H2
• InChIKey: KVWSPHQKZZXKTB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[1-(4-phenylpiperazine-1-carbonyl)-6-azaspiro[2.5]octan-6-yl]-2-(2,3,6-trifluorophenyl)ethan-1-one
• IUPAC传统名: 1-[1-(4-phenylpiperazine-1-carbonyl)-6-azaspiro[2.5]octan-6-yl]-2-(2,3,6-trifluorophenyl)ethanone
• 别名: 1-[(4-phenyl-1-piperazinyl)carbonyl]-6-[(2,3,6-trifluorophenyl)acetyl]-6-azaspiro[2.5]octane

理论计算性质

Provided by Chembridge

• 质子受体: 2
• 质子供体: 0
• Log P: 1.22
• LOG S: -5.43
• 极化表面积: 43.86 Å^2
• 可自由旋转的化学键: 4

JChem

• 质子供体: 0
• LogD (pH = 5.5): 3.250962
• LogD (pH = 7.4): 3.2545636
• Log P: 3.2546096
• 摩尔折射率: 123.398 cm^3
• 极化性: 46.151707 Å^3
• 极化表面积: 43.86 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true
• 质子受体: 3