1-[(3R,4S)-3-amino-4-cyclopropylpyrrolidin-1-yl]-2-(3-chloro-2,6-difluorophenyl)ethan-1-one

• ChemBase编号: 577097
• 分子式: C15H17ClF2N2O
• 平均质量: 314.7580864
• 单一同位素质量: 314.09974729
• SMILES: N1(C(=O)Cc2c(c(ccc2F)Cl)F)C[C@H](C2CC2)[C@H](C1)N
• Canonical SMILES: N[C@H]1CN(C[C@@H]1C1CC1)C(=O)Cc1c(F)ccc(c1F)Cl
• InChI: InChI=1S/C15H17ClF2N2O/c16-11-3-4-12(17)9(15(11)18)5-14(21)20-6-10(8-1-2-8)13(19)7-20/h3-4,8,10,13H,1-2,5-7,19H2/t10-,13+/m1/s1
• InChIKey: BCMUXVKEGQOFSW-MFKMUULPSA-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-2,6-difluorophenyl)ethan-1-one
• IUPAC传统名: 1-[(3R,4S)-3-amino-4-cyclopropylpyrrolidin-1-yl]-2-(3-chloro-2,6-difluorophenyl)ethanone
• 别名: (3R*,4S*)-1-[(3-chloro-2,6-difluorophenyl)acetyl]-4-cyclopropylpyrrolidin-3-amine

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): -0.93976116
• LogD (pH = 7.4): 0.064451136
• Log P: 2.0392556
• 摩尔折射率: 76.499 cm^3
• 极化性: 29.512856 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: 2.31
• LOG S: -3.47
• 极化表面积: 46.33 Å^2
• 可自由旋转的化学键: 3