1-[(3S,4R)-3-(dimethylamino)-4-(4-methoxyphenyl)pyrrolidin-1-yl]-2-(3-fluorophenyl)ethan-1-one

• ChemBase编号: 752773
• 分子式: C21H25FN2O2
• 平均质量: 356.4338032
• 单一同位素质量: 356.19000627
• SMILES: N1(C(=O)Cc2cc(F)ccc2)C[C@H]([C@@H](C1)N(C)C)c1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)[C@@H]1CN(C[C@H]1N(C)C)C(=O)Cc1cccc(c1)F
• InChI: InChI=1S/C21H25FN2O2/c1-23(2)20-14-24(21(25)12-15-5-4-6-17(22)11-15)13-19(20)16-7-9-18(26-3)10-8-16/h4-11,19-20H,12-14H2,1-3H3/t19-,20+/m0/s1
• InChIKey: RYOICLBCMNDJFN-VQTJNVASSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(3S,4R)-3-(dimethylamino)-4-(4-methoxyphenyl)pyrrolidin-1-yl]-2-(3-fluorophenyl)ethan-1-one
• IUPAC传统名: 1-[(3S,4R)-3-(dimethylamino)-4-(4-methoxyphenyl)pyrrolidin-1-yl]-2-(3-fluorophenyl)ethanone
• 别名: (3S*,4R*)-1-[(3-fluorophenyl)acetyl]-4-(4-methoxyphenyl)-N,N-dimethylpyrrolidin-3-amine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.061408706
• LogD (pH = 7.4): 1.6893234
• Log P: 2.8164082
• 摩尔折射率: 100.7579 cm^3
• 极化性: 38.82426 Å^3
• 极化表面积: 32.78 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: 2.8
• LOG S: -4.19
• 极化表面积: 32.78 Å^2
• 可自由旋转的化学键: 5