(2S,4R)-4-amino-N-methyl-1-{[5-(1,2-oxazol-5-yl)thiophen-2-yl]sulfonyl}pyrrolidine-2-carboxamide

• ChemBase编号: 429152
• 分子式: C13H16N4O4S2
• 平均质量: 356.42054
• 单一同位素质量: 356.06129701
• SMILES: S(=O)(=O)(N1[C@H](C(=O)NC)C[C@H](C1)N)c1sc(c2oncc2)cc1
• Canonical SMILES: CNC(=O)[C@@H]1C[C@H](CN1S(=O)(=O)c1ccc(s1)c1ccno1)N
• InChI: InChI=1S/C13H16N4O4S2/c1-15-13(18)9-6-8(14)7-17(9)23(19,20)12-3-2-11(22-12)10-4-5-16-21-10/h2-5,8-9H,6-7,14H2,1H3,(H,15,18)/t8-,9+/m1/s1
• InChIKey: KBYPLHMIDCONER-BDAKNGLRSA-N

名称和登记号

名称

• IUPAC标准名: (2S,4R)-4-amino-N-methyl-1-{[5-(1,2-oxazol-5-yl)thiophen-2-yl]sulfonyl}pyrrolidine-2-carboxamide
• IUPAC传统名: (2S,4R)-4-amino-N-methyl-1-[5-(1,2-oxazol-5-yl)thiophen-2-ylsulfonyl]pyrrolidine-2-carboxamide
• 别名: (4R)-4-amino-1-[(5-isoxazol-5-yl-2-thienyl)sulfonyl]-N-methyl-L-prolinamide

理论计算性质

JChem

• Acid pKa: 14.260571
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -3.774535
• LogD (pH = 7.4): -2.5515049
• Log P: -0.8405643
• 摩尔折射率: 83.58 cm^3
• 极化性: 34.409115 Å^3
• 极化表面积: 118.53 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: 6
• 质子供体: 2
• Log P: -0.92
• LOG S: -2.32
• 极化表面积: 118.53 Å^2
• 可自由旋转的化学键: 3