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

• ChemBase编号: 743449
• 分子式: C11H17N3O2S
• 平均质量: 255.33658
• 单一同位素质量: 255.1041478
• SMILES: N1([C@@H](C[C@H](C1)N(C)C)C(=O)O)Cc1ncsc1
• Canonical SMILES: CN([C@@H]1C[C@H](N(C1)Cc1ncsc1)C(=O)O)C
• InChI: InChI=1S/C11H17N3O2S/c1-13(2)9-3-10(11(15)16)14(5-9)4-8-6-17-7-12-8/h6-7,9-10H,3-5H2,1-2H3,(H,15,16)/t9-,10+/m1/s1
• InChIKey: BKQZROSDQYODMK-ZJUUUORDSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 4.259959
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.4380667
• LogD (pH = 7.4): -2.420853
• Log P: -2.41963
• 摩尔折射率: 65.7025 cm^3
• 极化性: 25.71732 Å^3
• 极化表面积: 56.67 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: 1
• Log P: -0.57
• LOG S: -2.65
• 极化表面积: 56.67 Å^2
• 可自由旋转的化学键: 4