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

• ChemBase编号: 789432
• 分子式: C15H18ClFN2O
• 平均质量: 296.7676232
• 单一同位素质量: 296.10916911
• SMILES: N1(C(=O)Cc2cc(cc(c2)Cl)F)C[C@H](C2CC2)[C@H](C1)N
• Canonical SMILES: Fc1cc(cc(c1)Cl)CC(=O)N1C[C@@H]([C@H](C1)N)C1CC1
• InChI: InChI=1S/C15H18ClFN2O/c16-11-3-9(4-12(17)6-11)5-15(20)19-7-13(10-1-2-10)14(18)8-19/h3-4,6,10,13-14H,1-2,5,7-8,18H2/t13-,14+/m1/s1
• InChIKey: CXISSEGQBLQARD-KGLIPLIRSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): -1.082463
• LogD (pH = 7.4): -0.0782508
• Log P: 1.8965538
• 摩尔折射率: 76.2826 cm^3
• 极化性: 29.741741 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: 1.72
• LOG S: -2.83
• 极化表面积: 46.33 Å^2
• 可自由旋转的化学键: 3