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

• ChemBase编号: 832045
• 分子式: C19H27FN2O2
• 平均质量: 334.4282832
• 单一同位素质量: 334.20565633
• SMILES: N1(C[C@H]([C@@H](C1)CCC)N(C)C)C(=O)CCC(=O)c1ccc(cc1)F
• Canonical SMILES: CCC[C@@H]1CN(C[C@H]1N(C)C)C(=O)CCC(=O)c1ccc(cc1)F
• InChI: InChI=1S/C19H27FN2O2/c1-4-5-15-12-22(13-17(15)21(2)3)19(24)11-10-18(23)14-6-8-16(20)9-7-14/h6-9,15,17H,4-5,10-13H2,1-3H3/t15-,17-/m1/s1
• InChIKey: XATYKMUJRFUPAP-NVXWUHKLSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.011355
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.293345
• LogD (pH = 7.4): 1.4743819
• Log P: 2.4741747
• 摩尔折射率: 93.3902 cm^3
• 极化性: 35.984344 Å^3
• 极化表面积: 40.62 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.67
• LOG S: -3.92
• 极化表面积: 40.62 Å^2
• 可自由旋转的化学键: 7