(2S,4R)-4-(dimethylamino)-1-{[3-(methylsulfanyl)phenyl]methyl}pyrrolidine-2-carboxylic acid

• ChemBase编号: 415961
• 分子式: C15H22N2O2S
• 平均质量: 294.41238
• 单一同位素质量: 294.14019895
• SMILES: N1([C@@H](C[C@H](C1)N(C)C)C(=O)O)Cc1cc(SC)ccc1
• Canonical SMILES: CSc1cccc(c1)CN1C[C@@H](C[C@H]1C(=O)O)N(C)C
• InChI: InChI=1S/C15H22N2O2S/c1-16(2)12-8-14(15(18)19)17(10-12)9-11-5-4-6-13(7-11)20-3/h4-7,12,14H,8-10H2,1-3H3,(H,18,19)/t12-,14+/m1/s1
• InChIKey: OPTMURXLAYPQAD-OCCSQVGLSA-N

名称和登记号

名称

• IUPAC标准名: (2S,4R)-4-(dimethylamino)-1-{[3-(methylsulfanyl)phenyl]methyl}pyrrolidine-2-carboxylic acid
• IUPAC传统名: (2S,4R)-4-(dimethylamino)-1-{[3-(methylsulfanyl)phenyl]methyl}pyrrolidine-2-carboxylic acid
• 别名: (4R)-4-(dimethylamino)-1-[3-(methylthio)benzyl]-L-proline

理论计算性质

JChem

• Acid pKa: 1.6722856
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.84337854
• LogD (pH = 7.4): -0.5376482
• Log P: -0.5379088
• 摩尔折射率: 83.7752 cm^3
• 极化性: 32.77461 Å^3
• 极化表面积: 43.78 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.7
• LOG S: -4.87
• 极化表面积: 43.78 Å^2
• 可自由旋转的化学键: 5