2-[(2S,4S)-2-(diethylcarbamoyl)-4-(2-methyl-1,3-thiazole-4-amido)pyrrolidin-1-yl]acetic acid

• ChemBase编号: 861399
• 分子式: C16H24N4O4S
• 平均质量: 368.45116
• 单一同位素质量: 368.15182627
• SMILES: c1(nc(sc1)C)C(=O)N[C@H]1C[C@H](N(CC(=O)O)C1)C(=O)N(CC)CC
• Canonical SMILES: CCN(C(=O)[C@@H]1C[C@@H](CN1CC(=O)O)NC(=O)c1csc(n1)C)CC
• InChI: InChI=1S/C16H24N4O4S/c1-4-19(5-2)16(24)13-6-11(7-20(13)8-14(21)22)18-15(23)12-9-25-10(3)17-12/h9,11,13H,4-8H2,1-3H3,(H,18,23)(H,21,22)/t11-,13-/m0/s1
• InChIKey: HDQOELSQZRWLJT-AAEUAGOBSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(2S,4S)-2-(diethylcarbamoyl)-4-(2-methyl-1,3-thiazole-4-amido)pyrrolidin-1-yl]acetic acid
• IUPAC传统名: [(2S,4S)-2-(diethylcarbamoyl)-4-(2-methyl-1,3-thiazole-4-amido)pyrrolidin-1-yl]acetic acid
• 别名: ((2S,4S)-2-[(diethylamino)carbonyl]-4-{[(2-methyl-1,3-thiazol-4-yl)carbonyl]amino}pyrrolidin-1-yl)acetic acid (non-preferred name)

理论计算性质

JChem

• Acid pKa: 3.2608495
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -1.949903
• LogD (pH = 7.4): -3.3328433
• Log P: -1.7827847
• 摩尔折射率: 92.9232 cm^3
• 极化性: 35.636894 Å^3
• 极化表面积: 102.84 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: -0.22
• LOG S: -5.08
• 极化表面积: 102.84 Å^2
• 可自由旋转的化学键: 7