(2S,4R)-4-(dimethylamino)-1-{[2-(propan-2-yl)-1,3-oxazol-4-yl]methyl}pyrrolidine-2-carboxylic acid

• ChemBase编号: 507004
• 分子式: C14H23N3O3
• 平均质量: 281.35072
• 单一同位素质量: 281.17394161
• SMILES: N1([C@@H](C[C@H](C1)N(C)C)C(=O)O)Cc1nc(oc1)C(C)C
• Canonical SMILES: OC(=O)[C@@H]1C[C@H](CN1Cc1coc(n1)C(C)C)N(C)C
• InChI: InChI=1S/C14H23N3O3/c1-9(2)13-15-10(8-20-13)6-17-7-11(16(3)4)5-12(17)14(18)19/h8-9,11-12H,5-7H2,1-4H3,(H,18,19)/t11-,12+/m1/s1
• InChIKey: PKFLEZNORFSCFV-NEPJUHHUSA-N

名称和登记号

名称

• IUPAC标准名: (2S,4R)-4-(dimethylamino)-1-{[2-(propan-2-yl)-1,3-oxazol-4-yl]methyl}pyrrolidine-2-carboxylic acid
• IUPAC传统名: (2S,4R)-4-(dimethylamino)-1-[(2-isopropyl-1,3-oxazol-4-yl)methyl]pyrrolidine-2-carboxylic acid
• 别名: (4R)-4-(dimethylamino)-1-[(2-isopropyl-1,3-oxazol-4-yl)methyl]-L-proline

理论计算性质

JChem

• Acid pKa: 4.419653
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.7963378
• LogD (pH = 7.4): -1.7706273
• Log P: -1.7695806
• 摩尔折射率: 74.8456 cm^3
• 极化性: 29.351086 Å^3
• 极化表面积: 69.81 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 0.04
• LOG S: -3.36
• 极化表面积: 69.81 Å^2
• 可自由旋转的化学键: 5