3-(2-fluorophenyl)-1-methyl-3-{2-oxo-2-[4-(1,2,3,4-tetrahydronaphthalen-2-yl)piperazin-1-yl]ethyl}pyrrolidine-2,5-dione

• ChemBase编号: 374013
• 分子式: C27H30FN3O3
• 平均质量: 463.5438032
• 单一同位素质量: 463.22712006
• SMILES: C1(C(=O)N(C(=O)C1)C)(CC(=O)N1CCN(C2Cc3c(CC2)cccc3)CC1)c1c(F)cccc1
• Canonical SMILES: O=C(N1CCN(CC1)C1CCc2c(C1)cccc2)CC1(CC(=O)N(C1=O)C)c1ccccc1F
• InChI: InChI=1S/C27H30FN3O3/c1-29-24(32)17-27(26(29)34,22-8-4-5-9-23(22)28)18-25(33)31-14-12-30(13-15-31)21-11-10-19-6-2-3-7-20(19)16-21/h2-9,21H,10-18H2,1H3
• InChIKey: DKNAZJCWVWERLX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(2-fluorophenyl)-1-methyl-3-{2-oxo-2-[4-(1,2,3,4-tetrahydronaphthalen-2-yl)piperazin-1-yl]ethyl}pyrrolidine-2,5-dione
• IUPAC传统名: 3-(2-fluorophenyl)-1-methyl-3-{2-oxo-2-[4-(1,2,3,4-tetrahydronaphthalen-2-yl)piperazin-1-yl]ethyl}pyrrolidine-2,5-dione
• 别名: 3-(2-fluorophenyl)-1-methyl-3-{2-oxo-2-[4-(1,2,3,4-tetrahydro-2-naphthalenyl)-1-piperazinyl]ethyl}-2,5-pyrrolidinedione

理论计算性质

JChem

• Acid pKa: 18.542408
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.4875348
• LogD (pH = 7.4): 2.2207458
• Log P: 2.7749255
• 摩尔折射率: 127.4455 cm^3
• 极化性: 48.885887 Å^3
• 极化表面积: 60.93 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 3.62
• LOG S: -4.64
• 极化表面积: 60.93 Å^2
• 可自由旋转的化学键: 4