1-[(3R,4S)-3-amino-4-propylpyrrolidin-1-yl]-4-(4-fluorophenyl)butane-1,4-dione

• ChemBase编号: 526628
• 分子式: C17H23FN2O2
• 平均质量: 306.3751232
• 单一同位素质量: 306.17435621
• SMILES: N1(C(=O)CCC(=O)c2ccc(cc2)F)C[C@@H]([C@H](C1)N)CCC
• Canonical SMILES: CCC[C@H]1CN(C[C@@H]1N)C(=O)CCC(=O)c1ccc(cc1)F
• InChI: InChI=1S/C17H23FN2O2/c1-2-3-13-10-20(11-15(13)19)17(22)9-8-16(21)12-4-6-14(18)7-5-12/h4-7,13,15H,2-3,8-11,19H2,1H3/t13-,15-/m0/s1
• InChIKey: DKMNNGMCIGZMIU-ZFWWWQNUSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(3R,4S)-3-amino-4-propylpyrrolidin-1-yl]-4-(4-fluorophenyl)butane-1,4-dione
• IUPAC传统名: 1-[(3R,4S)-3-amino-4-propylpyrrolidin-1-yl]-4-(4-fluorophenyl)butane-1,4-dione
• 别名: 4-[(3R*,4S*)-3-amino-4-propylpyrrolidin-1-yl]-1-(4-fluorophenyl)-4-oxobutan-1-one

理论计算性质

JChem

• Acid pKa: 15.011406
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.2931194
• LogD (pH = 7.4): -0.14046243
• Log P: 1.6585464
• 摩尔折射率: 83.3209 cm^3
• 极化性: 32.30983 Å^3
• 极化表面积: 63.4 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: 3
• 质子供体: 1
• Log P: 2.24
• LOG S: -3.35
• 极化表面积: 63.4 Å^2
• 可自由旋转的化学键: 6