2-[(2S,4R)-2-(diethylcarbamoyl)-4-(dimethyl-1,3-oxazole-5-amido)pyrrolidin-1-yl]acetic acid

• ChemBase编号: 494460
• 分子式: C17H26N4O5
• 平均质量: 366.41214
• 单一同位素质量: 366.19031995
• SMILES: c1(c(nc(o1)C)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)c1oc(nc1C)C)CC
• InChI: InChI=1S/C17H26N4O5/c1-5-20(6-2)17(25)13-7-12(8-21(13)9-14(22)23)19-16(24)15-10(3)18-11(4)26-15/h12-13H,5-9H2,1-4H3,(H,19,24)(H,22,23)/t12-,13+/m1/s1
• InChIKey: NTEQDACSMBKBSC-OLZOCXBDSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(2S,4R)-2-(diethylcarbamoyl)-4-(dimethyl-1,3-oxazole-5-amido)pyrrolidin-1-yl]acetic acid
• IUPAC传统名: [(2S,4R)-2-(diethylcarbamoyl)-4-(dimethyl-1,3-oxazole-5-amido)pyrrolidin-1-yl]acetic acid
• 别名: ((2S,4R)-2-[(diethylamino)carbonyl]-4-{[(2,4-dimethyl-1,3-oxazol-5-yl)carbonyl]amino}pyrrolidin-1-yl)acetic acid (non-preferred name)

理论计算性质

JChem

• Acid pKa: 3.2030168
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -3.008617
• LogD (pH = 7.4): -4.426077
• Log P: -2.7866118
• 摩尔折射率: 93.2652 cm^3
• 极化性: 35.609127 Å^3
• 极化表面积: 115.98 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: 7
• 质子供体: 2
• Log P: -1.06
• LOG S: -4.35
• 极化表面积: 115.98 Å^2
• 可自由旋转的化学键: 7