(2S,4R)-4-(dimethylamino)-1-(thiophen-3-ylmethyl)pyrrolidine-2-carboxylic acid

• ChemBase编号: 819347
• 分子式: C12H18N2O2S
• 平均质量: 254.34852
• 单一同位素质量: 254.10889883
• SMILES: N1([C@@H](C[C@H](C1)N(C)C)C(=O)O)Cc1cscc1
• Canonical SMILES: OC(=O)[C@@H]1C[C@H](CN1Cc1cscc1)N(C)C
• InChI: InChI=1S/C12H18N2O2S/c1-13(2)10-5-11(12(15)16)14(7-10)6-9-3-4-17-8-9/h3-4,8,10-11H,5-7H2,1-2H3,(H,15,16)/t10-,11+/m1/s1
• InChIKey: ZQJPNKAZGJWMQA-MNOVXSKESA-N

名称和登记号

名称

• IUPAC标准名: (2S,4R)-4-(dimethylamino)-1-(thiophen-3-ylmethyl)pyrrolidine-2-carboxylic acid
• IUPAC传统名: (2S,4R)-4-(dimethylamino)-1-(thiophen-3-ylmethyl)pyrrolidine-2-carboxylic acid
• 别名: (4R)-4-(dimethylamino)-1-(3-thienylmethyl)-L-proline

理论计算性质

JChem

• Acid pKa: 4.930634
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.4655367
• LogD (pH = 7.4): -1.3785595
• Log P: -1.3789549
• 摩尔折射率: 68.1221 cm^3
• 极化性: 26.56126 Å^3
• 极化表面积: 43.78 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: 4
• 质子供体: 1
• Log P: 0.89
• LOG S: -3.89
• 极化表面积: 43.78 Å^2
• 可自由旋转的化学键: 4