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

• ChemBase编号: 708625
• 分子式: C18H24F4N2O2
• 平均质量: 376.3889728
• 单一同位素质量: 376.1773909
• SMILES: N1(C[C@H]([C@@H](C1)N(C)C)c1ccc(cc1)C)C(=O)COCC(C(F)F)(F)F
• Canonical SMILES: Cc1ccc(cc1)[C@@H]1CN(C[C@H]1N(C)C)C(=O)COCC(C(F)F)(F)F
• InChI: InChI=1S/C18H24F4N2O2/c1-12-4-6-13(7-5-12)14-8-24(9-15(14)23(2)3)16(25)10-26-11-18(21,22)17(19)20/h4-7,14-15,17H,8-11H2,1-3H3/t14-,15+/m0/s1
• InChIKey: AQHIARQYESVNLU-LSDHHAIUSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 19.792473
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.40695477
• LogD (pH = 7.4): 1.3363277
• Log P: 2.503316
• 摩尔折射率: 90.0794 cm^3
• 极化性: 34.088478 Å^3
• 极化表面积: 32.78 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: 2.9
• LOG S: -4.42
• 极化表面积: 32.78 Å^2
• 可自由旋转的化学键: 7