1-[(3R,4S)-3-amino-4-cyclopropylpyrrolidin-1-yl]-2-(2,5-difluorophenyl)ethan-1-one

• ChemBase编号: 584462
• 分子式: C15H18F2N2O
• 平均质量: 280.3130264
• 单一同位素质量: 280.13871965
• SMILES: N1(C(=O)Cc2c(ccc(c2)F)F)C[C@H](C2CC2)[C@H](C1)N
• Canonical SMILES: Fc1ccc(c(c1)CC(=O)N1C[C@@H]([C@H](C1)N)C1CC1)F
• InChI: InChI=1S/C15H18F2N2O/c16-11-3-4-13(17)10(5-11)6-15(20)19-7-12(9-1-2-9)14(18)8-19/h3-5,9,12,14H,1-2,6-8,18H2/t12-,14+/m1/s1
• InChIKey: MJLSPKPRGUHNIX-OCCSQVGLSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(3R,4S)-3-amino-4-cyclopropylpyrrolidin-1-yl]-2-(2,5-difluorophenyl)ethan-1-one
• IUPAC传统名: 1-[(3R,4S)-3-amino-4-cyclopropylpyrrolidin-1-yl]-2-(2,5-difluorophenyl)ethanone
• 别名: (3R*,4S*)-4-cyclopropyl-1-[(2,5-difluorophenyl)acetyl]pyrrolidin-3-amine

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): -1.5438058
• LogD (pH = 7.4): -0.5395935
• Log P: 1.435211
• 摩尔折射率: 71.6942 cm^3
• 极化性: 27.553259 Å^3
• 极化表面积: 46.33 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 1.69
• LOG S: -2.69
• 极化表面积: 46.33 Å^2
• 可自由旋转的化学键: 3