(2S,4S)-4-amino-1-{5-[(methylsulfanyl)methyl]furan-2-carbonyl}pyrrolidine-2-carboxylic acid

• ChemBase编号: 329390
• 分子式: C12H16N2O4S
• 平均质量: 284.33144
• 单一同位素质量: 284.083078
• SMILES: N1(C(=O)c2oc(cc2)CSC)[C@H](C(=O)O)C[C@@H](C1)N
• Canonical SMILES: CSCc1ccc(o1)C(=O)N1C[C@H](C[C@H]1C(=O)O)N
• InChI: InChI=1S/C12H16N2O4S/c1-19-6-8-2-3-10(18-8)11(15)14-5-7(13)4-9(14)12(16)17/h2-3,7,9H,4-6,13H2,1H3,(H,16,17)/t7-,9-/m0/s1
• InChIKey: CMPCUTPHMCEFQP-CBAPKCEASA-N

名称和登记号

名称

• IUPAC标准名: (2S,4S)-4-amino-1-{5-[(methylsulfanyl)methyl]furan-2-carbonyl}pyrrolidine-2-carboxylic acid
• IUPAC传统名: (2S,4S)-4-amino-1-{5-[(methylsulfanyl)methyl]furan-2-carbonyl}pyrrolidine-2-carboxylic acid
• 别名: (4S)-4-amino-1-{5-[(methylthio)methyl]-2-furoyl}-L-proline

理论计算性质

JChem

• Acid pKa: 3.3895254
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -2.457571
• LogD (pH = 7.4): -2.4590623
• Log P: -2.455788
• 摩尔折射率: 71.194 cm^3
• 极化性: 27.399382 Å^3
• 极化表面积: 96.77 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: -0.67
• LOG S: -2.01
• 极化表面积: 96.77 Å^2
• 可自由旋转的化学键: 4