(3R,4S)-4-cyclopropyl-1-[2-(1,1,2,2-tetrafluoroethoxy)benzoyl]pyrrolidin-3-amine

• ChemBase编号: 425301
• 分子式: C16H18F4N2O2
• 平均质量: 346.3199328
• 单一同位素质量: 346.13044071
• SMILES: N1(C(=O)c2c(OC(C(F)F)(F)F)cccc2)C[C@H](C2CC2)[C@H](C1)N
• Canonical SMILES: N[C@H]1CN(C[C@@H]1C1CC1)C(=O)c1ccccc1OC(C(F)F)(F)F
• InChI: InChI=1S/C16H18F4N2O2/c17-15(18)16(19,20)24-13-4-2-1-3-10(13)14(23)22-7-11(9-5-6-9)12(21)8-22/h1-4,9,11-12,15H,5-8,21H2/t11-,12+/m1/s1
• InChIKey: YMEZTYVJMXDPML-NEPJUHHUSA-N

名称和登记号

名称

• IUPAC标准名: (3R,4S)-4-cyclopropyl-1-[2-(1,1,2,2-tetrafluoroethoxy)benzoyl]pyrrolidin-3-amine
• IUPAC传统名: (3R,4S)-4-cyclopropyl-1-[2-(1,1,2,2-tetrafluoroethoxy)benzoyl]pyrrolidin-3-amine
• 别名: (3R*,4S*)-4-cyclopropyl-1-[2-(1,1,2,2-tetrafluoroethoxy)benzoyl]pyrrolidin-3-amine

理论计算性质

JChem

• Acid pKa: 18.811527
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.65252936
• LogD (pH = 7.4): 0.3519687
• Log P: 2.3264449
• 摩尔折射率: 78.7987 cm^3
• 极化性: 29.641735 Å^3
• 极化表面积: 55.56 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: 1
• Log P: 2.05
• LOG S: -3.48
• 极化表面积: 55.56 Å^2
• 可自由旋转的化学键: 5