(2S,4R)-1-[2-(dimethyl-1,3-thiazol-4-yl)acetyl]-4-(dimethylamino)pyrrolidine-2-carboxylic acid

• ChemBase编号: 776414
• 分子式: C14H21N3O3S
• 平均质量: 311.39984
• 单一同位素质量: 311.13036255
• SMILES: N1(C(=O)Cc2nc(sc2C)C)[C@@H](C[C@H](C1)N(C)C)C(=O)O
• Canonical SMILES: OC(=O)[C@@H]1C[C@H](CN1C(=O)Cc1nc(sc1C)C)N(C)C
• InChI: InChI=1S/C14H21N3O3S/c1-8-11(15-9(2)21-8)6-13(18)17-7-10(16(3)4)5-12(17)14(19)20/h10,12H,5-7H2,1-4H3,(H,19,20)/t10-,12+/m1/s1
• InChIKey: FLYCYKDKXWBXIE-PWSUYJOCSA-N

名称和登记号

名称

• IUPAC标准名: (2S,4R)-1-[2-(dimethyl-1,3-thiazol-4-yl)acetyl]-4-(dimethylamino)pyrrolidine-2-carboxylic acid
• IUPAC传统名: (2S,4R)-1-[2-(dimethyl-1,3-thiazol-4-yl)acetyl]-4-(dimethylamino)pyrrolidine-2-carboxylic acid
• 别名: (2S,4R)-4-(dimethylamino)-1-[(2,5-dimethyl-1,3-thiazol-4-yl)acetyl]pyrrolidine-2-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.1805832
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.0334547
• LogD (pH = 7.4): -2.0183346
• Log P: -2.01179
• 摩尔折射率: 79.7302 cm^3
• 极化性: 30.80369 Å^3
• 极化表面积: 73.74 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: -0.84
• LOG S: -2.06
• 极化表面积: 73.74 Å^2
• 可自由旋转的化学键: 4