2-(2,5-difluorophenyl)-1-[(3S,4R)-3-(dimethylamino)-4-(4-methylphenyl)pyrrolidin-1-yl]ethan-1-one

• ChemBase编号: 470958
• 分子式: C21H24F2N2O
• 平均质量: 358.4248664
• 单一同位素质量: 358.18566984
• SMILES: N1(C(=O)Cc2c(ccc(c2)F)F)C[C@H]([C@@H](C1)N(C)C)c1ccc(cc1)C
• Canonical SMILES: Cc1ccc(cc1)[C@@H]1CN(C[C@H]1N(C)C)C(=O)Cc1cc(F)ccc1F
• InChI: InChI=1S/C21H24F2N2O/c1-14-4-6-15(7-5-14)18-12-25(13-20(18)24(2)3)21(26)11-16-10-17(22)8-9-19(16)23/h4-10,18,20H,11-13H2,1-3H3/t18-,20+/m0/s1
• InChIKey: CAFBRNVKJFIVGC-AZUAARDMSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2,5-difluorophenyl)-1-[(3S,4R)-3-(dimethylamino)-4-(4-methylphenyl)pyrrolidin-1-yl]ethan-1-one
• IUPAC传统名: 2-(2,5-difluorophenyl)-1-[(3S,4R)-3-(dimethylamino)-4-(4-methylphenyl)pyrrolidin-1-yl]ethanone
• 别名: (3S*,4R*)-1-[(2,5-difluorophenyl)acetyl]-N,N-dimethyl-4-(4-methylphenyl)-3-pyrrolidinamine

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 0.7198929
• LogD (pH = 7.4): 2.4631655
• Log P: 3.6302028
• 摩尔折射率: 99.5523 cm^3
• 极化性: 37.73442 Å^3
• 极化表面积: 23.55 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: 2
• 质子供体: 0
• Log P: 3.47
• LOG S: -4.78
• 极化表面积: 23.55 Å^2
• 可自由旋转的化学键: 4