(2S,4S)-1-[(2S)-2-methyl-3-sulfanylpropanoyl]-4-(phenylsulfanyl)pyrrolidine-2-carboxylic acid

• ChemBase编号: 6369
• 分子式: C15H19NO3S2
• 平均质量: 325.44626
• 单一同位素质量: 325.08063547
• SMILES: c1c(cccc1)S[C@H]1C[C@@H](C(=O)O)N(C1)C(=O)[C@H](C)CS
• Canonical SMILES: SC[C@H](C(=O)N1C[C@H](C[C@H]1C(=O)O)Sc1ccccc1)C
• InChI: InChI=1S/C15H19NO3S2/c1-10(9-20)14(17)16-8-12(7-13(16)15(18)19)21-11-5-3-2-4-6-11/h2-6,10,12-13,20H,7-9H2,1H3,(H,18,19)/t10-,12+,13+/m1/s1
• InChIKey: UQWLOWFDKAFKAP-WXHSDQCUSA-N

名称和登记号

名称

• IUPAC标准名: (2S,4S)-1-[(2S)-2-methyl-3-sulfanylpropanoyl]-4-(phenylsulfanyl)pyrrolidine-2-carboxylic acid
• IUPAC传统名: (2S,4S)-1-[(2S)-2-methyl-3-sulfanylpropanoyl]-4-(phenylsulfanyl)pyrrolidine-2-carboxylic acid
• 别名: L-PROLINE, 1-[(2S)-3-MERCAPTO-2-METHYL-1-OXOPROPYL]-4-(PHENYLTHIO)-, 4S

登记号

• PubChem SID: 162103395
• PubChem CID: 3034048

理论计算性质

JChem

• 里宾斯基五规则: true
• Acid pKa: 3.911476
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.81910414
• LogD (pH = 7.4): -0.79468316
• Log P: 2.413754
• 摩尔折射率: 86.6838 cm^3
• 极化性: 34.00856 Å^3
• 极化表面积: 57.61 Å^2
• 可自由旋转的化学键: 5

ALOGPS 2.1

• 溶解度: 5.19e-02 g/l
• Log P: 2.59
• LOG S: -3.8

详细说明

DrugBank - DB08766

Drug information: experimental