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

• ChemBase编号: 698146
• 分子式: C16H21FN2O
• 平均质量: 276.3491432
• 单一同位素质量: 276.16379152
• SMILES: N1(C(=O)Cc2c(cc(cc2)F)C)C[C@H](C2CC2)[C@H](C1)N
• Canonical SMILES: Fc1ccc(c(c1)C)CC(=O)N1C[C@@H]([C@H](C1)N)C1CC1
• InChI: InChI=1S/C16H21FN2O/c1-10-6-13(17)5-4-12(10)7-16(20)19-8-14(11-2-3-11)15(18)9-19/h4-6,11,14-15H,2-3,7-9,18H2,1H3/t14-,15+/m1/s1
• InChIKey: MIQZEDVXBYNERS-CABCVRRESA-N

名称和登记号

名称

• IUPAC标准名: 1-[(3R,4S)-3-amino-4-cyclopropylpyrrolidin-1-yl]-2-(4-fluoro-2-methylphenyl)ethan-1-one
• IUPAC传统名: 1-[(3R,4S)-3-amino-4-cyclopropylpyrrolidin-1-yl]-2-(4-fluoro-2-methylphenyl)ethanone
• 别名: (3R*,4S*)-4-cyclopropyl-1-[(4-fluoro-2-methylphenyl)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): -1.1730864
• LogD (pH = 7.4): -0.1688741
• Log P: 1.8059304
• 摩尔折射率: 76.519 cm^3
• 极化性: 29.597988 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: 2.03
• LOG S: -2.95
• 极化表面积: 46.33 Å^2
• 可自由旋转的化学键: 3