(2S)-2-amino-2-cyclopropyl-1-[(2S)-4-(2,5-difluorophenyl)-2-phenyl-2,5-dihydro-1H-pyrrol-1-yl]ethan-1-one

• ChemBase编号: 5868
• 分子式: C21H20F2N2O
• 平均质量: 354.3931064
• 单一同位素质量: 354.15436971
• SMILES: c1(cc(c(cc1)F)C1=C[C@H](N(C1)C(=O)[C@H](C1CC1)N)c1ccccc1)F
• Canonical SMILES: Fc1ccc(c(c1)C1=C[C@H](N(C1)C(=O)[C@H](C1CC1)N)c1ccccc1)F
• InChI: InChI=1S/C21H20F2N2O/c22-16-8-9-18(23)17(11-16)15-10-19(13-4-2-1-3-5-13)25(12-15)21(26)20(24)14-6-7-14/h1-5,8-11,14,19-20H,6-7,12,24H2/t19-,20-/m0/s1
• InChIKey: VCOUEHUEFUDZIS-PMACEKPBSA-N

名称和登记号

名称

• IUPAC标准名: (2S)-2-amino-2-cyclopropyl-1-[(2S)-4-(2,5-difluorophenyl)-2-phenyl-2,5-dihydro-1H-pyrrol-1-yl]ethan-1-one
• IUPAC传统名: (2S)-2-amino-2-cyclopropyl-1-[(2S)-4-(2,5-difluorophenyl)-2-phenyl-2,5-dihydropyrrol-1-yl]ethanone
• 别名: (1S)-1-CYCLOPROPYL-2-[(2S)-4-(2,5-DIFLUOROPHENYL)-2-PHENYL-2,5-DIHYDRO-1H-PYRROL-1-YL]-2-OXOETHANAMINE

登记号

• PubChem SID: 99444715; 160969295
• PubChem CID: 6102824

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 0.71653616
• LogD (pH = 7.4): 2.3081605
• Log P: 3.4267008
• 摩尔折射率: 96.7485 cm^3
• 极化性: 36.915512 Å^3
• 极化表面积: 46.33 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

ALOGPS 2.1

• Log P: 3.04
• LOG S: -4.6
• 溶解度: 8.84e-03 g/l

详细说明

DrugBank - DB08244

Drug information: experimental