(2S,3S)-2-amino-4-cyclopropyl-3-[(3R,5R)-3-(2-fluoro-4-methanesulfonylphenyl)-1,2,4-oxadiazolidin-5-yl]-1-[(3S)-3-fluoropyrrolidin-1-yl]butan-1-one

• ChemBase编号: 4646
• 分子式: C20H28F2N4O4S
• 平均质量: 458.5225264
• 单一同位素质量: 458.17993284
• SMILES: [C@@H]([C@@H](C(=O)N1C[C@H](CC1)F)N)(CC1CC1)[C@@H]1N[C@H](NO1)c1ccc(cc1F)S(=O)(=O)C
• Canonical SMILES: F[C@H]1CCN(C1)C(=O)[C@H]([C@@H]([C@H]1ON[C@@H](N1)c1ccc(cc1F)S(=O)(=O)C)CC1CC1)N
• InChI: InChI=1S/C20H28F2N4O4S/c1-31(28,29)13-4-5-14(16(22)9-13)18-24-19(30-25-18)15(8-11-2-3-11)17(23)20(27)26-7-6-12(21)10-26/h4-5,9,11-12,15,17-19,24-25H,2-3,6-8,10,23H2,1H3/t12-,15-,17-,18+,19+/m0/s1
• InChIKey: PTAHVQJZNFGPHN-MQPLHJKPSA-N

名称和登记号

名称

• IUPAC标准名: (2S,3S)-2-amino-4-cyclopropyl-3-[(3R,5R)-3-(2-fluoro-4-methanesulfonylphenyl)-1,2,4-oxadiazolidin-5-yl]-1-[(3S)-3-fluoropyrrolidin-1-yl]butan-1-one
• IUPAC传统名: (2S,3S)-2-amino-4-cyclopropyl-3-[(3R,5R)-3-(2-fluoro-4-methanesulfonylphenyl)-1,2,4-oxadiazolidin-5-yl]-1-[(3S)-3-fluoropyrrolidin-1-yl]butan-1-one
• 别名: (2S,3S)-4-cyclopropyl-3-{(3R,5R)-3-[2-fluoro-4-(methylsulfonyl)phenyl]-1,2,4-oxadiazolidin-5-yl}-1-[(3S)-3-fluoropyrrolidin-1-yl]-1-oxobutan-2-amine

登记号

• PubChem SID: 160968078; 99443464
• PubChem CID: 46937042

理论计算性质

JChem

• Acid pKa: 19.66944
• 质子受体: 7
• 质子供体: 3
• LogD (pH = 5.5): -1.9206723
• LogD (pH = 7.4): -0.2872896
• Log P: 0.72389424
• 摩尔折射率: 119.3072 cm^3
• 极化性: 44.04945 Å^3
• 极化表面积: 113.76 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

ALOGPS 2.1

• Log P: 0.38
• LOG S: -2.85
• 溶解度: 6.55e-01 g/l

详细说明

DrugBank - DB06993

Drug information: experimental